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	Anthracobic acid B
	Molecular Formula	C25H32O4
	IUPAC Name*	(2E,4E,6Z,8E)-9-[(1aS,2S,3aR,7aR,7bS)-2-[(E)-but-2-en-2-yl]-2-hydroxy-6-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-3-yl]-6-methylnona-2,4,6,8-tetraenoic acid
	SMILES	C/C=C(\C)/[C@@]1([C@@H]2[C@@H](O2)[C@@H]3CC(=CC[C@H]3C1/C=C/C=C(/C)\C=C\C=C\C(=O)O)C)O
	InChI	InChI=1S/C25H32O4/c1-5-18(4)25(28)21(11-8-10-16(2)9-6-7-12-22(26)27)19-14-13-17(3)15-20(19)23-24(25)29-23/h5-13,19-21,23-24,28H,14-15H2,1-4H3,(H,26,27)/b9-6+,11-8+,12-7+,16-10-,18-5+/t19-,20-,21?,23+,24+,25-/m1/s1
	InChIKey	RFLQWGOTYZWRJB-WSWMBLLHSA-N
	Synonyms	Anthracobic acid B
	CAS	NA
	PubChem CID	139588835
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acids and conjugate Direct Parent: Medium-chain fatty acids	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:	396.5	ALogp:	4.6
HBD:	2	HBA:	4
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	70.1	Aromatic Rings:	3
Heavy Atoms:	29	QED Weighted:	0.281

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.778	MDCK Permeability:	0.00000880
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.026	20% Bioavailability (F20%):	0.059
30% Bioavailability (F30%):	0.344

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.23	Plasma Protein Binding (PPB):	92.46%
Volume Distribution (VD):	0.441	Fu:	8.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.441	CYP1A2-substrate:	0.12
CYP2C19-inhibitor:	0.183	CYP2C19-substrate:	0.108
CYP2C9-inhibitor:	0.53	CYP2C9-substrate:	0.981
CYP2D6-inhibitor:	0.825	CYP2D6-substrate:	0.864
CYP3A4-inhibitor:	0.672	CYP3A4-substrate:	0.127

ADMET: Excretion

Clearance (CL):

1.488

Half-life (T1/2):

0.094

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.962
Drug-inuced Liver Injury (DILI):	0.958	AMES Toxicity:	0.261
Rat Oral Acute Toxicity:	0.601	Maximum Recommended Daily Dose:	0.949
Skin Sensitization:	0.737	Carcinogencity:	0.464
Eye Corrosion:	0.019	Eye Irritation:	0.045
Respiratory Toxicity:	0.964

*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
ENC003585		1.000			D0G3PI		0.311
ENC002015		0.343			D00DKK		0.311
ENC001936		0.314			D02DGU		0.311
ENC005165		0.314			D0FG6M		0.295
ENC005164		0.314			D05QDC		0.274
ENC002157		0.301			D0S7WX		0.257
ENC003852		0.300			D0B1IP		0.230
ENC004753		0.280			D0MY8N		0.203
ENC003854		0.279			D0B4RU		0.190
ENC003853		0.279			D0E9KA		0.182

*Note: the compound similarity was calculated by RDKIT.