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	Asperphenalenone A
	Molecular Formula	C35H44O7
	IUPAC Name*	(2S)-2,4,6,9-tetrahydroxy-2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5,7-dimethylphenalene-1,3-dione
	SMILES	CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\CO)O)O)C)O)O
	InChI	InChI=1S/C35H44O7/c1-20(2)10-7-14-25(19-36)15-9-13-21(3)11-8-12-22(4)16-17-35(42)33(40)28-26(37)18-23(5)27-29(28)30(34(35)41)32(39)24(6)31(27)38/h10-11,15-16,18,36-39,42H,7-9,12-14,17,19H2,1-6H3/b21-11+,22-16+,25-15-/t35-/m0/s1
	InChIKey	CSQKRBFZSGLNBY-KGRLNHTJSA-N
	Synonyms	Asperphenalenone A; CHEMBL4171539; (2S)-2,4,6,9-tetrahydroxy-2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethyl-hexadeca-2,6,10,14-tetraenyl]-5,7-dimethyl-phenalene-1,3-dione
	CAS	NA
	PubChem CID	134816135
	ChEMBL ID	CHEMBL4171539

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Diterpenoids Direct Parent: Diterpenoids	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:	576.7	ALogp:	8.9
HBD:	5	HBA:	7
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	135.0	Aromatic Rings:	3
Heavy Atoms:	42	QED Weighted:	0.133

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.893	MDCK Permeability:	0.00000885
Pgp-inhibitor:	0.555	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.24	20% Bioavailability (F20%):	0.705
30% Bioavailability (F30%):	0.13

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	96.14%
Volume Distribution (VD):	0.408	Fu:	0.69%

ADMET: Metabolism

CYP1A2-inhibitor:	0.466	CYP1A2-substrate:	0.288
CYP2C19-inhibitor:	0.539	CYP2C19-substrate:	0.114
CYP2C9-inhibitor:	0.894	CYP2C9-substrate:	0.804
CYP2D6-inhibitor:	0.925	CYP2D6-substrate:	0.129
CYP3A4-inhibitor:	0.34	CYP3A4-substrate:	0.208

ADMET: Excretion

Clearance (CL):

1.898

Half-life (T1/2):

0.218

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.539
Drug-inuced Liver Injury (DILI):	0.403	AMES Toxicity:	0.079
Rat Oral Acute Toxicity:	0.013	Maximum Recommended Daily Dose:	0.913
Skin Sensitization:	0.925	Carcinogencity:	0.094
Eye Corrosion:	0.003	Eye Irritation:	0.467
Respiratory Toxicity:	0.741

*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
ENC003114		0.797			D05XQE		0.479
ENC003842		0.706			D09XWD		0.391
ENC003496		0.706			D03VFL		0.345
ENC005341		0.674			D01ZUA		0.265
ENC005340		0.627			D0WY9N		0.256
ENC005338		0.617			D0FX2Q		0.224
ENC005339		0.597			D08FPM		0.217
ENC005337		0.585			D0Q0PR		0.215
ENC003495		0.562			D00FSV		0.214
ENC006119		0.414			D0G4OD		0.205

*Note: the compound similarity was calculated by RDKIT.