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	Asperterpene I
	Molecular Formula	C27H40O9
	IUPAC Name*	methyl (1R,2S,4aS,4bS,7R,8aS,10S,10aS)-7,10-dihydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylidene-9-oxo-1,4,4a,5,6,7,8a,10-octahydrophenanthrene-1-carboxylate
	SMILES	C[C@@]12CC[C@H](C([C@H]1C(=O)[C@H]([C@]3([C@H]2CC(=C)[C@@]([C@@H]3C(=O)OC)(C)C(=O)[C@@](C)(C(=O)OC)O)C)O)(C)C)O
	InChI	InChI=1S/C27H40O9/c1-13-12-14-24(4)11-10-15(28)23(2,3)17(24)16(29)19(30)26(14,6)18(20(31)35-8)25(13,5)21(32)27(7,34)22(33)36-9/h14-15,17-19,28,30,34H,1,10-12H2,2-9H3/t14-,15+,17+,18-,19+,24-,25+,26-,27-/m0/s1
	InChIKey	IIUYCUAFSQXIAZ-XNCNABBASA-N
	Synonyms	CHEMBL4218151; Asperterpene I; BDBM50459482
	CAS	NA
	PubChem CID	139590116
	ChEMBL ID	CHEMBL4218151

*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: Oxosteroids Direct Parent: Oxosteroids	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:	508.6	ALogp:	1.8
HBD:	3	HBA:	9
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	147.0	Aromatic Rings:	3
Heavy Atoms:	36	QED Weighted:	0.295

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.675	MDCK Permeability:	0.00013126
Pgp-inhibitor:	0.832	Pgp-substrate:	0.991
Human Intestinal Absorption (HIA):	0.042	20% Bioavailability (F20%):	0.022
30% Bioavailability (F30%):	0.39

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.206	Plasma Protein Binding (PPB):	39.37%
Volume Distribution (VD):	0.599	Fu:	64.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.962
CYP2C19-inhibitor:	0.013	CYP2C19-substrate:	0.764
CYP2C9-inhibitor:	0.003	CYP2C9-substrate:	0.036
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.029
CYP3A4-inhibitor:	0.872	CYP3A4-substrate:	0.831

ADMET: Excretion

Clearance (CL):

3.66

Half-life (T1/2):

0.072

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.402
Drug-inuced Liver Injury (DILI):	0.425	AMES Toxicity:	0.058
Rat Oral Acute Toxicity:	0.537	Maximum Recommended Daily Dose:	0.548
Skin Sensitization:	0.074	Carcinogencity:	0.524
Eye Corrosion:	0.788	Eye Irritation:	0.127
Respiratory Toxicity:	0.987

*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
ENC003850		0.573			D0H2MO		0.299
ENC006004		0.552			D0F7NQ		0.260
ENC003564		0.364			D0X7XG		0.257
ENC005965		0.329			D0G7KJ		0.250
ENC001949		0.321			D08BDT		0.250
ENC004115		0.319			D01ZOG		0.243
ENC005964		0.312			D0W5LS		0.243
ENC002152		0.309			D04VIS		0.240
ENC002162		0.304			D0X2LV		0.239
ENC005963		0.301			D03MTN		0.233

*Note: the compound similarity was calculated by RDKIT.