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	Secalonic acid F
	Molecular Formula	C32H30O14
	IUPAC Name*	methyl (3S,4S,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
	SMILES	C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O
	InChI	InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27-,28+,31+,32+/m0/s1
	InChIKey	NFZJAYYORNVZNI-XIBZLVKHSA-N
	Synonyms	Secalonic acid F; 60687-07-2; 48937PRF7X; (7,7'-Bi-4ah-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3S,3's,4R,4's,4ar,4'ar)-; UNII-48937PRF7X; Ergochrome BE; CHEMBL4643519; CHEBI:144227; (7,7'-Bi-4ah-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3S-(3alpha,4alpha,4abeta,7(3'R,4'S,4'aS)))-; methyl (3S,4S,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate; Q27259124; (7,7'-BI-4AH-XANTHENE)-4A,4'A-DICARBOXYLIC ACID, 2,2',3,3',4,4',9,9'-OCTAHYDRO-1,1',4,4',8,8'-HEXAHYDROXY-3,3'-DIMETHYL-9,9'-DIOXO-, DIMETHYL ESTER, (3S-(3.ALPHA.,4.ALPHA.,4A.BETA.,7(3'R,4'S,4'AS)))-
	CAS	60687-07-2
	PubChem CID	185991
	ChEMBL ID	CHEMBL4643519

*Note: the IUPAC Name was collected from PubChem.

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:	638.6	ALogp:	3.1
HBD:	6	HBA:	14
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	227.0	Aromatic Rings:	6
Heavy Atoms:	46	QED Weighted:	0.266

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.846	MDCK Permeability:	0.00000974
Pgp-inhibitor:	0.646	Pgp-substrate:	0.995
Human Intestinal Absorption (HIA):	0.606	20% Bioavailability (F20%):	0.043
30% Bioavailability (F30%):	0.842

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	Plasma Protein Binding (PPB):	86.02%
Volume Distribution (VD):	0.783	Fu:	7.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.866
CYP2C19-inhibitor:	0.011	CYP2C19-substrate:	0.153
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.093
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.14
CYP3A4-inhibitor:	0.657	CYP3A4-substrate:	0.252

ADMET: Excretion

Clearance (CL):

4.316

Half-life (T1/2):

0.03

ADMET: Toxicity

hERG Blockers:	0.027	Human Hepatotoxicity (H-HT):	0.946
Drug-inuced Liver Injury (DILI):	0.956	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.948	Maximum Recommended Daily Dose:	0.052
Skin Sensitization:	0.076	Carcinogencity:	0.031
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.133

*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
ENC000710		1.000			D01XWG		0.282
ENC003816		0.879			D0T5XN		0.281
ENC003347		0.654			D07VLY		0.278
ENC005885		0.649			D0C9XJ		0.278
ENC003348		0.638			D01XDL		0.276
ENC001991		0.628			D0FX2Q		0.260
ENC001973		0.588			D07IPB		0.254
ENC003346		0.571			D0J2NK		0.250
ENC002105		0.552			D01UBX		0.247
ENC005733		0.524			D0G3DL		0.247

*Note: the compound similarity was calculated by RDKIT.