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 F
	Molecular Formula	C35H46O8
	IUPAC Name*	2,4,6,9-tetrahydroxy-2-[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)CCCC1(C)CCC(C(C)(C)O)O1
	InChI	InChI=1S/C35H46O8/c1-19(12-9-15-34(7)16-14-24(43-34)33(5,6)41)10-8-11-20(2)13-17-35(42)31(39)26-23(36)18-21(3)25-27(26)28(32(35)40)30(38)22(4)29(25)37/h10,13,18,24,36-38,41-42H,8-9,11-12,14-17H2,1-7H3/b19-10+,20-13+/t24-,34-,35-/m0/s1
	InChIKey	LYRPKHOKWBCQED-KDXFNGLKSA-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:	594.75	ALogp:	6.6
HBD:	5	HBA:	8
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	144.5	Aromatic Rings:	4
Heavy Atoms:	43	QED Weighted:	0.153

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.738	MDCK Permeability:	0.00001230
Pgp-inhibitor:	0.733	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.75	20% Bioavailability (F20%):	0.945
30% Bioavailability (F30%):	0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.021	Plasma Protein Binding (PPB):	97.77%
Volume Distribution (VD):	1.503	Fu:	2.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.098	CYP1A2-substrate:	0.559
CYP2C19-inhibitor:	0.276	CYP2C19-substrate:	0.499
CYP2C9-inhibitor:	0.696	CYP2C9-substrate:	0.713
CYP2D6-inhibitor:	0.532	CYP2D6-substrate:	0.135
CYP3A4-inhibitor:	0.263	CYP3A4-substrate:	0.468

ADMET: Excretion

Clearance (CL):

1.774

Half-life (T1/2):

0.029

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.375
Drug-inuced Liver Injury (DILI):	0.698	AMES Toxicity:	0.534
Rat Oral Acute Toxicity:	0.031	Maximum Recommended Daily Dose:	0.324
Skin Sensitization:	0.694	Carcinogencity:	0.567
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.132

*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
ENC005339		0.827			D03VFL		0.295
ENC005337		0.767			D0WY9N		0.269
ENC005340		0.726			D0G4OD		0.250
ENC003495		0.697			D0FX2Q		0.246
ENC003114		0.645			D04VEJ		0.223
ENC003496		0.636			D0G3DL		0.223
ENC003842		0.636			D0Q0PR		0.219
ENC005341		0.630			D0R6RC		0.218
ENC003494		0.617			D02GAC		0.218
ENC004068		0.329			D05CHI		0.217

*Note: the compound similarity was calculated by RDKIT.