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	Anicequol
	Molecular Formula	C30H48O6
	IUPAC Name*	[(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
	SMILES	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@H](C(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)OC(=O)C
	InChI	InChI=1S/C30H48O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-26,28,32-33,35H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21+,22-,23-,24-,25-,26-,28+,29-,30-/m0/s1
	InChIKey	LWMKDRSIMLTGDK-TZEVRYHJSA-N
	Synonyms	ANICEQUOL; CHEMBL1770668; DTXSID201045471; Q15410277; [(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate; 163565-48-8
	CAS	163565-48-8
	PubChem CID	10413810
	ChEMBL ID	CHEMBL1770668

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Ergostane steroids Direct Parent: Ergosterols and derivativ	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:	504.7	ALogp:	4.5
HBD:	3	HBA:	6
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	104.0	Aromatic Rings:	4
Heavy Atoms:	36	QED Weighted:	0.369

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.904	MDCK Permeability:	0.00008080
Pgp-inhibitor:	0.935	Pgp-substrate:	0.993
Human Intestinal Absorption (HIA):	0.42	20% Bioavailability (F20%):	0.028
30% Bioavailability (F30%):	0.869

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.592	Plasma Protein Binding (PPB):	82.79%
Volume Distribution (VD):	0.806	Fu:	5.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.124
CYP2C19-inhibitor:	0.007	CYP2C19-substrate:	0.866
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.034
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.049
CYP3A4-inhibitor:	0.38	CYP3A4-substrate:	0.669

ADMET: Excretion

Clearance (CL):

4.753

Half-life (T1/2):

0.469

ADMET: Toxicity

hERG Blockers:	0.202	Human Hepatotoxicity (H-HT):	0.325
Drug-inuced Liver Injury (DILI):	0.535	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.886	Maximum Recommended Daily Dose:	0.9
Skin Sensitization:	0.141	Carcinogencity:	0.053
Eye Corrosion:	0.004	Eye Irritation:	0.011
Respiratory Toxicity:	0.973

*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
ENC002795		0.778			D0G5CF		0.338
ENC003779		0.649			D0OR2L		0.336
ENC005209		0.429			D0X7XG		0.327
ENC004735		0.408			D0G8OC		0.323
ENC004757		0.406			D0G3SH		0.321
ENC004804		0.406			D03ZTE		0.321
ENC005438		0.406			D0M4WA		0.309
ENC001984		0.406			D06JPB		0.304
ENC003554		0.393			D04SFH		0.302
ENC002206		0.392			D0N1TP		0.271

*Note: the compound similarity was calculated by RDKIT.