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 F
	Molecular Formula	C21H17ClO8
	IUPAC Name*	9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde
	SMILES	CC1=C2C(=O)CC(OC2=C(C3=C1OC4=C(C(=C(C(=C4C(=O)O3)C)Cl)O)C=O)O)(C)C
	InChI	InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3
	InChIKey	BUWVABSQGVRXOI-UHFFFAOYSA-N
	Synonyms	mollicellin F; 68455-12-9; CHEBI:68721; 12JN3G4938; 2H,11H-1-Benzopyrano(6,7-b)(1,4)benzodioxepin-7-carboxaldehyde, 9-chloro-3,4-dihydro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-; Mollicelline F; UNII-12JN3G4938; CHEMBL1080083; DTXSID70218574; 9-Chloro-3,4-dihydro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-2H,11H-1-benzopyrano(6,7-b)(1,4)benzodioxepin-7-carboxaldehyde; 9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde; Q27137141; 2H,11H-(1,4)BENZODIOXEPINO(2,3-G)-1-BENZOPYRAN-7-CARBOXALDEHYDE, 9-CHLORO-3,4-DIHYDRO-8,13-DIHYDROXY-2,2,5,10-TETRAMETHYL-4,11-DIOXO-; 6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3(8),4,6,11,13(18)-hexaene-4-carbaldehyde; 9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde
	CAS	68455-12-9
	PubChem CID	152841
	ChEMBL ID	CHEMBL1080083

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 2,2-dimethyl-1-benzopyran	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:	432.8	ALogp:	3.7
HBD:	2	HBA:	8
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	119.0	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.374

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.977	MDCK Permeability:	0.00002310
Pgp-inhibitor:	0.787	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.495	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	Plasma Protein Binding (PPB):	99.75%
Volume Distribution (VD):	0.693	Fu:	1.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.304	CYP1A2-substrate:	0.136
CYP2C19-inhibitor:	0.3	CYP2C19-substrate:	0.199
CYP2C9-inhibitor:	0.84	CYP2C9-substrate:	0.83
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.172
CYP3A4-inhibitor:	0.145	CYP3A4-substrate:	0.143

ADMET: Excretion

Clearance (CL):

0.936

Half-life (T1/2):

0.205

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.046
Drug-inuced Liver Injury (DILI):	0.594	AMES Toxicity:	0.065
Rat Oral Acute Toxicity:	0.999	Maximum Recommended Daily Dose:	0.902
Skin Sensitization:	0.558	Carcinogencity:	0.123
Eye Corrosion:	0.003	Eye Irritation:	0.899
Respiratory Toxicity:	0.568

*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
ENC002620		0.775			D06XZW		0.230
ENC002621		0.736			D0WY9N		0.217
ENC000632		0.573			D0FX2Q		0.210
ENC005961		0.573			D0C1SF		0.208
ENC000919		0.560			D0G3DL		0.207
ENC002864		0.510			D0OY9S		0.206
ENC002677		0.434			D01XWG		0.204
ENC005960		0.429			D0R6RC		0.203
ENC000631		0.429			D04ITO		0.200
ENC002865		0.417			D01XDL		0.195

*Note: the compound similarity was calculated by RDKIT.