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 B
	Molecular Formula	C28H40O7
	IUPAC Name*	methyl (3S,5S,8S,9R,10S,13R,14R)-3-acetyloxy-17-hydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
	SMILES	CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)CO)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C
	InChI	InChI=1S/C28H40O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13,18-20,29,31H,9-12,14H2,1-8H3/t18-,19-,20+,25+,26+,27+,28-/m1/s1
	InChIKey	DZXRNRBENGRMTG-OXILWVMOSA-N
	Synonyms	Andrastin B; CHEBI:142862; methyl (3beta,5beta,8alpha,9beta,10alpha,13alpha)-3-(acetyloxy)-15,19-dihydroxy-4,4,8,12,16-pentamethyl-17-oxoandrosta-11,15-diene-14-carboxylate; methyl (3S,5S,8S,9R,10S,13R,14R)-3-acetyloxy-17-hydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate; methyl 3beta-(acetyloxy)-15,19-dihydroxy-4,4,8,12,16-pentamethyl-17-oxo-5beta,8alpha,9beta,10alpha,13alpha-androsta-11,15-diene-14-carboxylate
	CAS	NA
	PubChem CID	10368235
	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:	488.6	ALogp:	4.0
HBD:	2	HBA:	7
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	110.0	Aromatic Rings:	4
Heavy Atoms:	35	QED Weighted:	0.332

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.303	MDCK Permeability:	0.00002310
Pgp-inhibitor:	0.985	Pgp-substrate:	0.229
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.12
30% Bioavailability (F30%):	0.938

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.62	Plasma Protein Binding (PPB):	65.62%
Volume Distribution (VD):	0.506	Fu:	30.63%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.813
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.845
CYP2C9-inhibitor:	0.038	CYP2C9-substrate:	0.05
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.095
CYP3A4-inhibitor:	0.687	CYP3A4-substrate:	0.833

ADMET: Excretion

Clearance (CL):

3.607

Half-life (T1/2):

0.432

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.24
Drug-inuced Liver Injury (DILI):	0.595	AMES Toxicity:	0.063
Rat Oral Acute Toxicity:	0.34	Maximum Recommended Daily Dose:	0.102
Skin Sensitization:	0.025	Carcinogencity:	0.687
Eye Corrosion:	0.93	Eye Irritation:	0.105
Respiratory Toxicity:	0.981

*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
ENC001949		0.828			D0H2MO		0.299
ENC004115		0.806			D0V2JK		0.287
ENC003138		0.655			D04GJN		0.280
ENC002033		0.632			D0X4RS		0.276
ENC005963		0.617			D0X7XG		0.273
ENC003457		0.614			D02CNR		0.271
ENC005965		0.603			D08TEJ		0.265
ENC005964		0.534			D08BDT		0.259
ENC001980		0.372			D06AEO		0.254
ENC001833		0.343			D0IX6I		0.254

*Note: the compound similarity was calculated by RDKIT.