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 D
	Molecular Formula	C30H43NO7S
	IUPAC Name*	2,11-dihydroxy-19-(2-hydroxypropan-2-yl)-14,22-dimethyl-10-(4-methyl-3-oxohexan-2-yl)-13,18-dioxa-8-thia-5-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-6-one
	SMILES	CCC(C)C(=O)C(C)c1c(O)c2c(c3c1SCC(=O)N3)C(O)C1C(C)(CCC3OC(C(C)(C)O)CCC31C)O2
	InChI	InChI=1S/C30H43NO7S/c1-8-14(2)22(33)15(3)19-23(34)25-20(21-26(19)39-13-18(32)31-21)24(35)27-29(6)11-9-16(28(4,5)36)37-17(29)10-12-30(27,7)38-25/h14-17,24,27,34-36H,8-13H2,1-7H3,(H,31,32)/t14-,15-,16+,17+,24+,27+,29-,30+/m0/s1
	InChIKey	AJCPALIONDTISA-JPOZSSEASA-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: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthenes	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:	561.74	ALogp:	5.1
HBD:	4	HBA:	8
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	125.3	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.352

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.729	MDCK Permeability:	0.00001600
Pgp-inhibitor:	0.626	Pgp-substrate:	0.929
Human Intestinal Absorption (HIA):	0.073	20% Bioavailability (F20%):	0.034
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.867	Plasma Protein Binding (PPB):	98.55%
Volume Distribution (VD):	1.189	Fu:	1.59%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.836
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.881
CYP2C9-inhibitor:	0.075	CYP2C9-substrate:	0.846
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.138
CYP3A4-inhibitor:	0.478	CYP3A4-substrate:	0.799

ADMET: Excretion

Clearance (CL):

6.319

Half-life (T1/2):

0.252

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.35
Drug-inuced Liver Injury (DILI):	0.791	AMES Toxicity:	0.068
Rat Oral Acute Toxicity:	0.985	Maximum Recommended Daily Dose:	0.837
Skin Sensitization:	0.167	Carcinogencity:	0.062
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.873

*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
ENC002674		0.610			D0W2EK		0.244
ENC003006		0.597			D0W5LS		0.230
ENC003638		0.531			D0Y7LD		0.229
ENC005796		0.519			D08IWD		0.226
ENC000943		0.504			D0M4WA		0.222
ENC004251		0.493			D0N1TP		0.222
ENC005795		0.478			D05CHI		0.222
ENC003007		0.467			D0X7XG		0.222
ENC004570		0.465			D04VIS		0.218
ENC005797		0.463			D02IQY		0.217

*Note: the compound similarity was calculated by RDKIT.