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	Mollicellin E
	Molecular Formula	C22H19ClO8
	IUPAC Name*	8-chloro-4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
	SMILES	CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)C=C(C)C)OC)O)OC2=O
	InChI	InChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3
	InChIKey	JTGLZOMMRQOKBM-UHFFFAOYSA-N
	Synonyms	Mollicellin E; 68455-10-7; MOLLICELLINE E; U7PT6U11O9; CHEBI:68803; 8-chloro-4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde; UNII-U7PT6U11O9; 11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 2-chloro-3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methyl-1-oxo-2-butenyl)-11-oxo-; CHEMBL1081162; DTXSID50218572; Q27137188; 11H-DIBENZO(B,E)(1,4)DIOXEPIN-4-CARBOXALDEHYDE, 2-CHLORO-3,9-DIHYDROXY-8-METHOXY-1,6-DIMETHYL-7-(3-METHYL-1-OXO-2-BUTEN-1-YL)-11-OXO-; 13-chloro-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-15-carbaldehyde; 2-chloro-3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methylbut-2-enoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde; 8-chloro-4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde
	CAS	68455-10-7
	PubChem CID	50201
	ChEMBL ID	CHEMBL1081162

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Depsides and depsidones Subclass: No Rank at Level Subclass Direct Parent: Depsides and depsidones	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:	446.8	ALogp:	4.7
HBD:	2	HBA:	8
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	119.0	Aromatic Rings:	3
Heavy Atoms:	31	QED Weighted:	0.218

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.968	MDCK Permeability:	0.00001800
Pgp-inhibitor:	0.12	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.692	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	99.41%
Volume Distribution (VD):	0.476	Fu:	1.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.53	CYP1A2-substrate:	0.78
CYP2C19-inhibitor:	0.564	CYP2C19-substrate:	0.508
CYP2C9-inhibitor:	0.881	CYP2C9-substrate:	0.851
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.214
CYP3A4-inhibitor:	0.234	CYP3A4-substrate:	0.198

ADMET: Excretion

Clearance (CL):

1.174

Half-life (T1/2):

0.337

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.016
Drug-inuced Liver Injury (DILI):	0.34	AMES Toxicity:	0.08
Rat Oral Acute Toxicity:	0.998	Maximum Recommended Daily Dose:	0.955
Skin Sensitization:	0.797	Carcinogencity:	0.705
Eye Corrosion:	0.02	Eye Irritation:	0.951
Respiratory Toxicity:	0.74

*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
ENC000631		0.780			D0WY9N		0.288
ENC005961		0.763			D05QDC		0.237
ENC005962		0.653			D04FBR		0.234
ENC005960		0.588			D0Q0PR		0.226
ENC000920		0.573			D0FX2Q		0.222
ENC002621		0.481			D0B1IP		0.216
ENC002864		0.443			D03RTK		0.214
ENC002620		0.441			D0G3DL		0.211
ENC002677		0.426			D01XWG		0.209
ENC000921		0.422			D06GCK		0.208

*Note: the compound similarity was calculated by RDKIT.