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 C
	Molecular Formula	C22H20O8
	IUPAC Name*	4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
	SMILES	CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3O)OC)C(=O)C=C(C)C)C)C=O)O
	InChI	InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3
	InChIKey	RPSLZGPKLQLZGH-UHFFFAOYSA-N
	Synonyms	Mollicellin C; 68436-82-8; MOLLICELLINE C; 11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methyl-1-oxo-2-butenyl)-11-oxo-; CHEBI:68802; 26Q0EO75R3; UNII-26Q0EO75R3; CHEMBL1081161; DTXSID60218563; 4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde; C20046; Q27137187; 11H-DIBENZO(B,E)(1,4)DIOXEPIN-4-CARBOXALDEHYDE, 3,9-DIHYDROXY-8-METHOXY-1,6-DIMETHYL-7-(3-METHYL-1-OXO-2-BUTEN-1-YL)-11-OXO-; 3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methylbut-2-enoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde; 4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde; 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(11),3,5,7,12,14-hexaene-15-carbaldehyde
	CAS	68436-82-8
	PubChem CID	50200
	ChEMBL ID	CHEMBL1081161

*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:	412.4	ALogp:	4.1
HBD:	2	HBA:	8
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	119.0	Aromatic Rings:	3
Heavy Atoms:	30	QED Weighted:	0.245

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.969	MDCK Permeability:	0.00001770
Pgp-inhibitor:	0.016	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.608	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	97.03%
Volume Distribution (VD):	0.519	Fu:	2.39%

ADMET: Metabolism

CYP1A2-inhibitor:	0.741	CYP1A2-substrate:	0.842
CYP2C19-inhibitor:	0.701	CYP2C19-substrate:	0.3
CYP2C9-inhibitor:	0.83	CYP2C9-substrate:	0.817
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.238
CYP3A4-inhibitor:	0.428	CYP3A4-substrate:	0.193

ADMET: Excretion

Clearance (CL):

1.468

Half-life (T1/2):

0.456

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.011
Drug-inuced Liver Injury (DILI):	0.315	AMES Toxicity:	0.154
Rat Oral Acute Toxicity:	0.998	Maximum Recommended Daily Dose:	0.962
Skin Sensitization:	0.807	Carcinogencity:	0.429
Eye Corrosion:	0.022	Eye Irritation:	0.954
Respiratory Toxicity:	0.783

*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
ENC005962		0.798			D0WY9N		0.282
ENC000632		0.780			D05QDC		0.263
ENC005960		0.758			D0Q0PR		0.252
ENC005961		0.588			D06GCK		0.242
ENC002677		0.578			D0B1IP		0.240
ENC002864		0.573			D0FX2Q		0.238
ENC002620		0.564			D04FBR		0.237
ENC000921		0.561			D03RTK		0.235
ENC000884		0.561			D0O6KE		0.218
ENC005959		0.550			D0V6OA		0.214

*Note: the compound similarity was calculated by RDKIT.