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	Andrastin C
	Molecular Formula	C28H40O6
	IUPAC Name*	methyl (3S,5S,8S,9S,10R,13R,14R)-3-acetyloxy-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
	SMILES	CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)OC(=O)C)C
	InChI	InChI=1S/C28H40O6/c1-15-14-19-25(6)12-11-20(34-17(3)29)24(4,5)18(25)10-13-26(19,7)28(23(32)33-9)22(31)16(2)21(30)27(15,28)8/h14,18-20,30H,10-13H2,1-9H3/t18-,19+,20+,25-,26+,27+,28-/m1/s1
	InChIKey	AWMJEDMVXAOTQZ-QUQNHZJXSA-N
	Synonyms	Andrastin C; DTXSID20894024; CHEBI:142867; methyl (3beta,5beta,8alpha,9beta,10alpha,13alpha)-3-(acetyloxy)-15-hydroxy-4,4,8,12,16-pentamethyl-17-oxoandrosta-11,15-diene-14-carboxylate; methyl (3S,5S,8S,9S,10R,13R,14R)-3-acetyloxy-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate; methyl 3beta-(acetyloxy)-15-hydroxy-4,4,8alpha,12,16-pentamethyl-17-oxo-5beta,9beta,10alpha,13alpha-androsta-11,15-diene-14-carboxylate
	CAS	NA
	PubChem CID	9982260
	ChEMBL ID	NA

*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: Steroid esters Direct Parent: Steroid esters	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:	472.6	ALogp:	5.2
HBD:	1	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.9	Aromatic Rings:	4
Heavy Atoms:	34	QED Weighted:	0.321

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.939	MDCK Permeability:	0.00001570
Pgp-inhibitor:	0.998	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.785
30% Bioavailability (F30%):	0.893

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.874	Plasma Protein Binding (PPB):	70.24%
Volume Distribution (VD):	0.658	Fu:	28.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.014	CYP1A2-substrate:	0.663
CYP2C19-inhibitor:	0.063	CYP2C19-substrate:	0.889
CYP2C9-inhibitor:	0.155	CYP2C9-substrate:	0.053
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.098
CYP3A4-inhibitor:	0.731	CYP3A4-substrate:	0.824

ADMET: Excretion

Clearance (CL):

6.586

Half-life (T1/2):

0.217

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.193
Drug-inuced Liver Injury (DILI):	0.709	AMES Toxicity:	0.036
Rat Oral Acute Toxicity:	0.792	Maximum Recommended Daily Dose:	0.436
Skin Sensitization:	0.06	Carcinogencity:	0.605
Eye Corrosion:	0.99	Eye Irritation:	0.408
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
ENC002012		0.828			D0H2MO		0.296
ENC004115		0.812			D0V2JK		0.294
ENC002033		0.717			D04GJN		0.287
ENC003138		0.673			D0X7XG		0.279
ENC005963		0.649			D0X4RS		0.273
ENC003457		0.631			D03MTN		0.270
ENC005965		0.605			D02CNR		0.267
ENC005964		0.561			D02CJX		0.262
ENC001980		0.415			D06AEO		0.260
ENC001833		0.392			D0I2SD		0.256

*Note: the compound similarity was calculated by RDKIT.