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	Asperterpenoid A
	Molecular Formula	C25H38O3
	IUPAC Name*	(1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid
	SMILES	CC(C)[C@H]1CC[C@@]2([C@@H]1[C@@H]3[C@H]4C[C@]4([C@@H]5CCC(=C5C[C@]3(CC2)CO)C(=O)O)C)C
	InChI	InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1
	InChIKey	IVOQOKYIPJPDKP-LQAIXYHKSA-N
	Synonyms	Asperterpenoid A; CHEMBL4583298; BDBM50523085; hydroxymethyl-isopropyl-dimethyl-[?]carboxylic acid
	CAS	NA
	PubChem CID	71578630
	ChEMBL ID	CHEMBL4583298

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	386.6	ALogp:	5.5
HBD:	2	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	5
Heavy Atoms:	28	QED Weighted:	0.669

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.204	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.002	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.919	Plasma Protein Binding (PPB):	97.74%
Volume Distribution (VD):	0.786	Fu:	2.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.291
CYP2C19-inhibitor:	0.017	CYP2C19-substrate:	0.837
CYP2C9-inhibitor:	0.157	CYP2C9-substrate:	0.101
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.101
CYP3A4-inhibitor:	0.51	CYP3A4-substrate:	0.307

ADMET: Excretion

Clearance (CL):

1.766

Half-life (T1/2):

0.341

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.265
Drug-inuced Liver Injury (DILI):	0.065	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.184	Maximum Recommended Daily Dose:	0.038
Skin Sensitization:	0.054	Carcinogencity:	0.271
Eye Corrosion:	0.01	Eye Irritation:	0.057
Respiratory Toxicity:	0.96

*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
ENC003725		0.411			D0KR5B		0.310
ENC003939		0.360			D04SFH		0.295
ENC003938		0.336			D0I2SD		0.295
ENC002278		0.333			D03ZTE		0.294
ENC005894		0.326			D0G3SH		0.294
ENC004664		0.319			D0Q6NZ		0.288
ENC003050		0.312			D0IX6I		0.287
ENC003804		0.311			D0M4WA		0.282
ENC005747		0.308			D0R7JT		0.282
ENC002305		0.306			D07BSQ		0.282

*Note: the compound similarity was calculated by RDKIT.