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	Cafestol
	Molecular Formula	C20H28O3
	IUPAC Name*	(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
	SMILES	C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3
	InChI	InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
	InChIKey	DNJVYWXIDISQRD-HWUKTEKMSA-N
	Synonyms	cafestol; 469-83-0; cafesterol; CCRIS 1518; AC465T6Q6W; CHEBI:3291; (3bS,5aS,7R,8R,10aR,10bS)-7-(hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol; UNII-AC465T6Q6W; SR-05000002204; (-)-cafestol; CAFESTOL [MI]; SCHEMBL93865; CHEMBL1407645; DTXSID3040986; HY-N6257; ZINC4097876; MFCD01075769; AKOS032949533; CCG-208556; 5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS,5aS,7R,8R,10aR,10bS)-; 5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, (3bS-(3balpha,5abeta,7beta,8beta,10aalpha,10bbeta))-; CS-0032793; C09066; E80644; Q423829; SR-05000002204-2; SR-05000002204-3; (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0(1,13).0(4,12).0(5,9)]nonadeca-5(9),6-dien-17-ol; (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol; 5A,8-METHANO-5AH-CYCLOHEPTA(5,6)NAPHTHO(2,1-B)FURAN-7-METHANOL, 3B,4,5,6,7,8,9,10,10A,10B,11,12-DODECAHYDRO-7-HYDROXY-10B-METHYL-, (3BS-(3B.ALPHA.,5A.BETA.,7.BETA.,8.BETA.,10A.ALPHA.,10B.BETA.))-
	CAS	469-83-0
	PubChem CID	108052
	ChEMBL ID	CHEMBL1407645

*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:	316.4	ALogp:	3.3
HBD:	2	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	53.6	Aromatic Rings:	5
Heavy Atoms:	23	QED Weighted:	0.81

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.223	MDCK Permeability:	0.00000795
Pgp-inhibitor:	0.009	Pgp-substrate:	0.088
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.453
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.161	Plasma Protein Binding (PPB):	95.48%
Volume Distribution (VD):	1.279	Fu:	2.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.041	CYP1A2-substrate:	0.335
CYP2C19-inhibitor:	0.04	CYP2C19-substrate:	0.759
CYP2C9-inhibitor:	0.147	CYP2C9-substrate:	0.189
CYP2D6-inhibitor:	0.066	CYP2D6-substrate:	0.64
CYP3A4-inhibitor:	0.942	CYP3A4-substrate:	0.277

ADMET: Excretion

Clearance (CL):

13.284

Half-life (T1/2):

0.442

ADMET: Toxicity

hERG Blockers:	0.186	Human Hepatotoxicity (H-HT):	0.57
Drug-inuced Liver Injury (DILI):	0.171	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.903	Maximum Recommended Daily Dose:	0.893
Skin Sensitization:	0.456	Carcinogencity:	0.591
Eye Corrosion:	0.004	Eye Irritation:	0.024
Respiratory Toxicity:	0.97

*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
ENC002608		0.393			D0U3GL		0.283
ENC005747		0.330			D0Q6NZ		0.282
ENC003145		0.312			D06NXY		0.280
ENC005141		0.309			D08QKJ		0.276
ENC004729		0.302			D04DJN		0.276
ENC002305		0.300			D0Z1XD		0.270
ENC002216		0.292			D0KR5B		0.269
ENC005144		0.286			D08QMX		0.268
ENC005146		0.281			D0R7JT		0.264
ENC002934		0.277			D06XMU		0.263

*Note: the compound similarity was calculated by RDKIT.