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	Isocochlioquinone C
	Molecular Formula	C28H40O7
	IUPAC Name*	(3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-12-one
	SMILES	CC[C@H](C)C(=O)[C@@H](C)C1=CC(=C2C(=O)[C@@H]3[C@]4(CC[C@@H](O[C@@H]4CC[C@]3(OC2=C1O)C)C(C)(C)O)C)O
	InChI	InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,25,29,31,33H,8-12H2,1-7H3/t14-,15-,18+,19+,25+,27-,28+/m0/s1
	InChIKey	NZUVNIFDHVYNAE-AXSAHRJFSA-N
	Synonyms	ISOCOCHLIOQUINONE C; CHEMBL2288174
	CAS	NA
	PubChem CID	76309270
	ChEMBL ID	CHEMBL2288174

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthones	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:	488.6	ALogp:	4.6
HBD:	3	HBA:	7
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	4
Heavy Atoms:	35	QED Weighted:	0.484

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.698	MDCK Permeability:	0.00001950
Pgp-inhibitor:	0.393	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.285
30% Bioavailability (F30%):	0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.376	Plasma Protein Binding (PPB):	99.10%
Volume Distribution (VD):	0.863	Fu:	1.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.057	CYP1A2-substrate:	0.869
CYP2C19-inhibitor:	0.058	CYP2C19-substrate:	0.635
CYP2C9-inhibitor:	0.361	CYP2C9-substrate:	0.602
CYP2D6-inhibitor:	0.088	CYP2D6-substrate:	0.156
CYP3A4-inhibitor:	0.617	CYP3A4-substrate:	0.551

ADMET: Excretion

Clearance (CL):

2.337

Half-life (T1/2):

0.185

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.834
Drug-inuced Liver Injury (DILI):	0.896	AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.975	Maximum Recommended Daily Dose:	0.914
Skin Sensitization:	0.545	Carcinogencity:	0.019
Eye Corrosion:	0.003	Eye Irritation:	0.21
Respiratory Toxicity:	0.594

*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
ENC005795		0.788			D0L7AS		0.246
ENC004251		0.780			D01CKY		0.246
ENC005794		0.597			D0W5LS		0.241
ENC002674		0.590			D0Y7LD		0.231
ENC003638		0.586			D0G4OD		0.230
ENC005797		0.521			D08IWD		0.228
ENC003007		0.500			D04ATM		0.227
ENC000943		0.481			D0WY9N		0.223
ENC004570		0.474			D0W2EK		0.222
ENC005796		0.472			D0H2JP		0.222

*Note: the compound similarity was calculated by RDKIT.