EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Sclareolide
	Molecular Formula	C16H26O2
	IUPAC Name*	(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
	SMILES	C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C
	InChI	InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
	InChIKey	IMKJGXCIJJXALX-SHUKQUCYSA-N
	Synonyms	Sclareolide; 564-20-5; (3aR)-(+)-Sclareolide; Norambreinolide; 12-Norambreinolide; CLAREOLIDE; (+)-sclareolide; (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldecahydronaphtho[2,1-b]furan-2(1H)-one; MLS001173371; (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one; 37W4O0O6E6; SMR000538921; (3aR,5aS,9aS,9bR)-Decahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan-2(1H)-one; Decahydrotetramethylnaphthofuranone; Norambreinolide, (+)-; UNII-37W4O0O6E6; Naphtho(2,1-b)furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)-; EINECS 209-269-0; CLARY SAGE LACTONE; SCLAREOLIDE [FHFI]; SCLAREOLIDE [INCI]; DSSTox_CID_27686; DSSTox_RID_82502; (3a,R)-(+)-Sclareolide; DSSTox_GSID_47686; SCHEMBL83395; Sclareolide (Norambreinolide); Sclareolide - Norambreinolide; CHEMBL304461; cid_929262; DTXSID8047686; FEMA NO. 3794; BDBM75178; CHEBI:156168; HMS2860M07; ZINC519827; (3aR)-(+)-Sclareolide, 97%; HY-N0129; Tox21_302544; MFCD00134168; s2355; AKOS015901397; CCG-208493; DS-7369; NCGC00163620-01; NCGC00163620-03; NCGC00256856-01; 3a,4,5,5aalpha,6,7,8,9,9a,9balpha-decahydro-3abeta,6,6,9abeta-tetramethylnaphtho(2,1-b)furan-2(1H)-one; CAS-564-20-5; Naphtho(2,1-b)furan-2(1H)-one, 3a,4,5,5aalpha,6,7,8,9,9a,9balpha-decahydro-3abeta,6,6,9abeta-tetramethyl-; Naphtho(2,1-b)furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR-(3aalpha,5abeta,9aalpha,9bbeta))-; (3aR)-(+)-Sclareolide, analytical standard; CS-0007855; S0847; (3aR)-(+)-Sclareolide, natural, 97%, FG; H10516; 564S205; A869953; SR-01000812893; SR-01000812893-3; BRD-K72925150-001-11-1; (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzouran-2-one; (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one; (3AR-(3aalpha,5abeta,9aalpha,9bbeta))decahydro-3a,6,6,9a-tetramethylnaphth(2,1-b)furan-2(1H)-one
	CAS	564-20-5
	PubChem CID	929262
	ChEMBL ID	CHEMBL304461

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthofurans Subclass: No Rank at Level Subclass Direct Parent: Naphthofurans	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	250.38	ALogp:	4.3
HBD:	0	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	3
Heavy Atoms:	18	QED Weighted:	0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.743	MDCK Permeability:	0.00002240
Pgp-inhibitor:	0.954	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.585
30% Bioavailability (F30%):	0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.15	Plasma Protein Binding (PPB):	87.08%
Volume Distribution (VD):	0.573	Fu:	25.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.078	CYP1A2-substrate:	0.305
CYP2C19-inhibitor:	0.185	CYP2C19-substrate:	0.879
CYP2C9-inhibitor:	0.245	CYP2C9-substrate:	0.154
CYP2D6-inhibitor:	0.015	CYP2D6-substrate:	0.575
CYP3A4-inhibitor:	0.261	CYP3A4-substrate:	0.333

ADMET: Excretion

Clearance (CL):

9.519

Half-life (T1/2):

0.313

ADMET: Toxicity

hERG Blockers:	0.049	Human Hepatotoxicity (H-HT):	0.136
Drug-inuced Liver Injury (DILI):	0.134	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.477	Maximum Recommended Daily Dose:	0.21
Skin Sensitization:	0.875	Carcinogencity:	0.249
Eye Corrosion:	0.926	Eye Irritation:	0.646
Respiratory Toxicity:	0.962

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC002923		0.524			D0U3GL		0.325
ENC003162		0.514			D0H1QY		0.300
ENC002266		0.493			D0C7JF		0.291
ENC002608		0.486			D0Z1XD		0.279
ENC003145		0.479			D0Q6NZ		0.278
ENC001070		0.465			D0EP0C		0.262
ENC001193		0.459			D04GJN		0.258
ENC003102		0.438			D0I2SD		0.258
ENC000956		0.438			D04DJN		0.256
ENC001075		0.433			D0Q4SD		0.255

*Note: the compound similarity was calculated by RDKIT.