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	Cyperotundone
	Molecular Formula	C15H22O
	IUPAC Name*	(1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
	SMILES	C[C@@H]1CC[C@@H]2CC3=C(C(=O)C[C@]13C2(C)C)C
	InChI	InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m1/s1
	InChIKey	GIGKXOAUYMWORB-OSQNNJELSA-N
	Synonyms	Cyperotundone; Cyperenone; 3466-15-7; (+)-Cyperotundone; (1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one; Isopatchoulenone; DTXSID901316512; HY-N3004; s3303; CS-0022904; E88749; (3aR,4R,7R)-1,4,9,9-Tetramethyl-3,4,5,6,7,8-hexahydro-2H-3a,7-methanoazulen-2-one; 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7.alpha.,8-tetrahydro-1,4.alpha.,9,9-tetramethyl-; 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7,8-tetrahydro-1,4,9,9-tetramethyl-, (3aR,4R,7R)-; 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7,8-tetrahydro-1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)]-; 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7.alpha.,8-tetrahydro-1,4.alpha.,9,9-tetramethyl-, (+)-
	CAS	3466-15-7
	PubChem CID	12308615
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	218.33	ALogp:	3.4
HBD:	0	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	3
Heavy Atoms:	16	QED Weighted:	0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.821	MDCK Permeability:	0.00002530
Pgp-inhibitor:	0.069	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.116

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.128	Plasma Protein Binding (PPB):	93.59%
Volume Distribution (VD):	0.778	Fu:	8.12%

ADMET: Metabolism

CYP1A2-inhibitor:	0.607	CYP1A2-substrate:	0.686
CYP2C19-inhibitor:	0.91	CYP2C19-substrate:	0.902
CYP2C9-inhibitor:	0.746	CYP2C9-substrate:	0.607
CYP2D6-inhibitor:	0.069	CYP2D6-substrate:	0.46
CYP3A4-inhibitor:	0.227	CYP3A4-substrate:	0.43

ADMET: Excretion

Clearance (CL):

7.656

Half-life (T1/2):

0.294

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.092
Drug-inuced Liver Injury (DILI):	0.066	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.051	Maximum Recommended Daily Dose:	0.669
Skin Sensitization:	0.675	Carcinogencity:	0.109
Eye Corrosion:	0.237	Eye Irritation:	0.922
Respiratory Toxicity:	0.935

*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
ENC006062		0.429			D0H1QY		0.358
ENC002989		0.400			D0V8HA		0.316
ENC004785		0.377			D0Q6NZ		0.282
ENC002355		0.377			D0G8BV		0.259
ENC002356		0.371			D0U3GL		0.253
ENC003477		0.365			D09NNA		0.250
ENC001408		0.365			D04GJN		0.247
ENC002058		0.354			D04DJN		0.244
ENC002195		0.354			D0K7LU		0.243
ENC002941		0.343			D0D2VS		0.238

*Note: the compound similarity was calculated by RDKIT.