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 D
	Molecular Formula	C32H30O14
	IUPAC Name*	methyl (3S,4R,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-OCHURCMPSA-N
	Synonyms	Secalonic acid D; 35287-69-5; HZP8L3M5ME; SECALONSAURE D; methyl (3S,4R,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; Secalonic acid D mycotoxin; dimethyl (5R,5'R,6S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate; CCRIS 4937; SAD; UNII-HZP8L3M5ME; NSC 159631; NSC-159631; NSC-268922; ERGOCHROME EE; Ergochrome AA (2,2')-5-beta,6-alpha,10-beta-5',6'-alpha,10'-beta; (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-beta,4a-beta,7(3'R,4'S,4'aS))); CHEMBL3740350; CHEBI:144225; (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.BETA.,4A.BETA.,7(3'R,4'S,4'AS*)))-; Secalonic acid D 50 microg/mL in Chloroform; Q27095651; (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'R,4AR,4'AR)-; methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,5,8-trihydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-6,7-dihydro-5H-xanthen-2-yl]-1,4,8-trihydroxy-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
	CAS	35287-69-5
	PubChem CID	73431
	ChEMBL ID	CHEMBL3740350

*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:	-5.856	MDCK Permeability:	0.00000874
Pgp-inhibitor:	0.59	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.672	20% Bioavailability (F20%):	0.044
30% Bioavailability (F30%):	0.882

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008	Plasma Protein Binding (PPB):	86.27%
Volume Distribution (VD):	0.792	Fu:	7.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.009	CYP1A2-substrate:	0.839
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.204
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.107
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.133
CYP3A4-inhibitor:	0.627	CYP3A4-substrate:	0.263

ADMET: Excretion

Clearance (CL):

3.408

Half-life (T1/2):

0.041

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.965
Drug-inuced Liver Injury (DILI):	0.962	AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.919	Maximum Recommended Daily Dose:	0.032
Skin Sensitization:	0.069	Carcinogencity:	0.023
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.077

*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
ENC000954		1.000			D01XWG		0.282
ENC000983		1.000			D0T5XN		0.281
ENC003816		0.879			D07VLY		0.278
ENC003347		0.654			D0C9XJ		0.278
ENC005885		0.649			D01XDL		0.276
ENC003348		0.638			D0FX2Q		0.260
ENC001991		0.628			D07IPB		0.254
ENC001973		0.588			D0J2NK		0.250
ENC003346		0.571			D01UBX		0.247
ENC002105		0.552			D0G3DL		0.247

*Note: the compound similarity was calculated by RDKIT.