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	Aspergillussanone G
	Molecular Formula	C35H46O9
	IUPAC Name*	2,4,6,9-tetrahydroxy-2-[10-hydroxy-10-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl]-5,7-dimethylphenalene-1,3-dione
	SMILES	CC(=CCC1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c23)C1=O)CCC=C(C)CCC(O)C1(C)CCC(C(C)(C)O)O1
	InChI	InChI=1S/C35H46O9/c1-18(11-12-23(37)34(7)15-14-24(44-34)33(5,6)42)9-8-10-19(2)13-16-35(43)31(40)26-22(36)17-20(3)25-27(26)28(32(35)41)30(39)21(4)29(25)38/h9,13,17,23-24,36-39,42-43H,8,10-12,14-16H2,1-7H3/b18-9+,19-13+/t23?,24-,34+,35-/m0/s1
	InChIKey	AAVSZQDNLAZAOL-XDMGBAKNSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

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:	610.74	ALogp:	5.6
HBD:	6	HBA:	9
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	164.7	Aromatic Rings:	4
Heavy Atoms:	44	QED Weighted:	0.145

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.916	MDCK Permeability:	0.00001020
Pgp-inhibitor:	0.701	Pgp-substrate:	0.718
Human Intestinal Absorption (HIA):	0.933	20% Bioavailability (F20%):	0.966
30% Bioavailability (F30%):	0.072

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.037	Plasma Protein Binding (PPB):	96.68%
Volume Distribution (VD):	1.241	Fu:	3.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.063	CYP1A2-substrate:	0.265
CYP2C19-inhibitor:	0.042	CYP2C19-substrate:	0.34
CYP2C9-inhibitor:	0.23	CYP2C9-substrate:	0.502
CYP2D6-inhibitor:	0.279	CYP2D6-substrate:	0.131
CYP3A4-inhibitor:	0.261	CYP3A4-substrate:	0.343

ADMET: Excretion

Clearance (CL):

3.308

Half-life (T1/2):

0.041

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.393
Drug-inuced Liver Injury (DILI):	0.474	AMES Toxicity:	0.513
Rat Oral Acute Toxicity:	0.027	Maximum Recommended Daily Dose:	0.531
Skin Sensitization:	0.469	Carcinogencity:	0.358
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.206

*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
ENC005338		0.827			D0WY9N		0.273
ENC005337		0.769			D03VFL		0.266
ENC005340		0.715			D0G4OD		0.247
ENC003495		0.699			D0FX2Q		0.244
ENC003114		0.671			D04VEJ		0.234
ENC003842		0.662			D02GAC		0.222
ENC003496		0.662			D0G3DL		0.221
ENC005341		0.611			D05CHI		0.221
ENC003494		0.597			D0Q0PR		0.216
ENC004068		0.351			D0R6RC		0.216

*Note: the compound similarity was calculated by RDKIT.