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 I
	Molecular Formula	C21H22O6
	IUPAC Name*	2,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
	SMILES	CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C(C(=C3C)CC=C(C)C)O)CO)O
	InChI	InChI=1S/C21H22O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-8,22-24H,6,9H2,1-4H3
	InChIKey	NTWOSLVOKRNGLX-UHFFFAOYSA-N
	Synonyms	Mollicellin I; 1016605-29-0; ALX4O68IJZ; 11H-Dibenzo(b,E)(1,4)dioxepin-11-one, 3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-; UNII-ALX4O68IJZ; BS-1594; Q27273991; 2,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
	CAS	1016605-29-0
	PubChem CID	24787299
	ChEMBL ID	NA

*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:	370.4	ALogp:	4.6
HBD:	3	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.2	Aromatic Rings:	3
Heavy Atoms:	27	QED Weighted:	0.413

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.957	MDCK Permeability:	0.00001550
Pgp-inhibitor:	0.091	Pgp-substrate:	0.62
Human Intestinal Absorption (HIA):	0.091	20% Bioavailability (F20%):	0.941
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.024	Plasma Protein Binding (PPB):	98.20%
Volume Distribution (VD):	0.507	Fu:	2.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.718	CYP1A2-substrate:	0.207
CYP2C19-inhibitor:	0.383	CYP2C19-substrate:	0.075
CYP2C9-inhibitor:	0.536	CYP2C9-substrate:	0.55
CYP2D6-inhibitor:	0.056	CYP2D6-substrate:	0.337
CYP3A4-inhibitor:	0.173	CYP3A4-substrate:	0.176

ADMET: Excretion

Clearance (CL):

13.823

Half-life (T1/2):

0.765

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.029
Drug-inuced Liver Injury (DILI):	0.237	AMES Toxicity:	0.195
Rat Oral Acute Toxicity:	0.926	Maximum Recommended Daily Dose:	0.782
Skin Sensitization:	0.701	Carcinogencity:	0.251
Eye Corrosion:	0.003	Eye Irritation:	0.89
Respiratory Toxicity:	0.635

*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
ENC004153		0.810			D0Q0PR		0.255
ENC000921		0.780			D0FA2O		0.237
ENC000884		0.738			D07MGA		0.229
ENC002703		0.627			D0AZ8C		0.221
ENC002595		0.583			D04FBR		0.221
ENC005962		0.561			D0O6KE		0.220
ENC005959		0.542			D0K8KX		0.220
ENC003845		0.533			D0WY9N		0.220
ENC003918		0.533			D02PMO		0.214
ENC004154		0.495			D06GCK		0.214

*Note: the compound similarity was calculated by RDKIT.