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	Dehydrocostus lactone
	Molecular Formula	C15H18O2
	IUPAC Name*	(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
	SMILES	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C
	InChI	InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
	InChIKey	NETSQGRTUNRXEO-XUXIUFHCSA-N
	Synonyms	Dehydrocostus lactone; 477-43-0; dehydrocostuslactone; (-)-dehydrocostus lactone; Epiligulyl oxide; (-)-dehydrocostuslactone; CHEBI:244418; 71TRF5K040; (3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one; Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-; (3aS,6aR,9aR,9bS)-3,6,9-trimethylenedecahydroazuleno[4,5-b]furan-2(3H)-one; (3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione; (3aS,6aR,9aR,9bS)-3,6,9-Trimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one; Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.))-; UNII-71TRF5K040; (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one; (3as,6ar,9ar,9bs)-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3h)-one; Dehydrocostus-Lactone; CHEMBL88985; SCHEMBL699070; COSTUS LACTONE, DEHYDRO-; DTXSID80891554; ZINC898477; HY-N0591; BDBM50370831; DEHYDROCOSTUS LACTONE, (-)-; MFCD00210277; s3615; AKOS015896789; CCG-208469; CS-3636; FD10128; Dehydrocostus lactone, >=98% (HPLC); NCGC00385838-01; (3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one; AC-34569; Dehydrocostus lactone, analytical standard; D5366; A14809; C09387; 299D482; A872082; Q27105152; (3aR,6aS,9aS,9bR)-3,6,9-tris(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione; AZULENO(4,5-B)FURAN-2(3H)-ONE, DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS,6AR,9AR,9BS)-; Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))-; GUAIA-4(15),10(14),11(13)-TRIEN-12-OIC ACID, 6.ALPHA.-HYDROXY-, .GAMMA.-LACTONE
	CAS	477-43-0
	PubChem CID	73174
	ChEMBL ID	CHEMBL88985

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Guaianolides and derivati	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:	230.3	ALogp:	2.6
HBD:	0	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	3
Heavy Atoms:	17	QED Weighted:	0.359

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.597	MDCK Permeability:	0.00003730
Pgp-inhibitor:	0.139	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.901
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.537	Plasma Protein Binding (PPB):	66.52%
Volume Distribution (VD):	1.509	Fu:	30.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.67	CYP1A2-substrate:	0.257
CYP2C19-inhibitor:	0.143	CYP2C19-substrate:	0.412
CYP2C9-inhibitor:	0.227	CYP2C9-substrate:	0.101
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.44
CYP3A4-inhibitor:	0.177	CYP3A4-substrate:	0.193

ADMET: Excretion

Clearance (CL):

11.138

Half-life (T1/2):

0.349

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.661
Drug-inuced Liver Injury (DILI):	0.401	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.714	Maximum Recommended Daily Dose:	0.885
Skin Sensitization:	0.244	Carcinogencity:	0.627
Eye Corrosion:	0.505	Eye Irritation:	0.699
Respiratory Toxicity:	0.978

*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
ENC003151		0.382			D0A2AJ		0.329
ENC000800		0.294			D02KIU		0.253
ENC002227		0.294			D04VIS		0.237
ENC004008		0.292			D00ZFP		0.209
ENC001295		0.275			D00YWP		0.209
ENC004214		0.263			D0D2VS		0.200
ENC003084		0.257			D0GL7U		0.198
ENC005043		0.250			D0W3OS		0.194
ENC002325		0.250			D0Z8SF		0.194
ENC004253		0.250			D05VIL		0.192

*Note: the compound similarity was calculated by RDKIT.