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	Fumitremorgin A
	Molecular Formula	C32H41N3O7
	IUPAC Name*	(9R,14S,17S,23R,24S)-23-hydroxy-5-methoxy-12,12-dimethyl-24-(3-methylbut-2-enoxy)-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
	SMILES	CC(=CCO[C@H]1C2=C3[C@H](CC(OO[C@@H](N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)N5[C@@]1(C(=O)N6CCC[C@H]6C5=O)O)C
	InChI	InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1
	InChIKey	ACGHJVZDNQZJOV-BMOJZYMJSA-N
	Synonyms	Fumitremorgin A; 12626-18-5; ZR1C7949XT; (9R,14S,17S,23R,24S)-23-hydroxy-5-methoxy-12,12-dimethyl-24-(3-methylbut-2-enoxy)-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione; (5R,10S,10aR,14aS,15bS)-10a-hydroxy-7-methoxy-2,2-dimethyl-10-[(3-methylbut-2-en-1-yl)oxy]-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(H,13H)-dione; UNII-ZR1C7949XT; FUMITREMORGEN A; SCHEMBL1887086; ACon1_001759; CHEBI:72766; BRD8008; DTXSID30925479; BRD-8008; ZINC38139608; NCGC00180170-01; NCGC00180170-02; 5H-12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-((3-methyl-2-butenyl)oxy)-5-(2-methyl-1-propenyl)-, (5R,10S,10aR,14aS,15bS)-; 5H-12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-((3-methyl-2-butenyl)oxy)-5-(2-methyl-1-propenyl)-, (5R-(5-alpha,10-alpha,10a-alpha,14a-alpha,15b-alpha))-; C20564; BRD-K19808008-001-01-0; Q27140132; NCGC00180170-02_C32H41N3O7_5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-[(3-methyl-2-buten-1-yl)oxy]-5-(2-methyl-1-propen-1-yl)-, (5R,10S,10aR,14aS,15bS)-
	CAS	12626-18-5
	PubChem CID	107713
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyridoindoles Direct Parent: Beta carbolines	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:	579.7	ALogp:	3.8
HBD:	1	HBA:	7
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	103.0	Aromatic Rings:	6
Heavy Atoms:	42	QED Weighted:	0.382

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.743	MDCK Permeability:	0.00001360
Pgp-inhibitor:	1	Pgp-substrate:	0.764
Human Intestinal Absorption (HIA):	0.051	20% Bioavailability (F20%):	0.169
30% Bioavailability (F30%):	0.841

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.453	Plasma Protein Binding (PPB):	90.43%
Volume Distribution (VD):	1.304	Fu:	4.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.119
CYP2C19-inhibitor:	0.634	CYP2C19-substrate:	0.923
CYP2C9-inhibitor:	0.826	CYP2C9-substrate:	0.46
CYP2D6-inhibitor:	0.031	CYP2D6-substrate:	0.136
CYP3A4-inhibitor:	0.745	CYP3A4-substrate:	0.94

ADMET: Excretion

Clearance (CL):

9.59

Half-life (T1/2):

0.107

ADMET: Toxicity

hERG Blockers:	0.045	Human Hepatotoxicity (H-HT):	0.997
Drug-inuced Liver Injury (DILI):	0.989	AMES Toxicity:	0.062
Rat Oral Acute Toxicity:	0.034	Maximum Recommended Daily Dose:	0.991
Skin Sensitization:	0.271	Carcinogencity:	0.169
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.653

*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
ENC002260		0.787			D06YFA		0.263
ENC000837		0.594			D02IQY		0.257
ENC003281		0.536			D01TSI		0.245
ENC003265		0.507			D0Q0PR		0.243
ENC003264		0.474			D0V3ZA		0.238
ENC001958		0.474			D0SP3D		0.233
ENC002846		0.437			D09NNH		0.232
ENC005479		0.436			D06HBQ		0.230
ENC003013		0.406			D0G8NJ		0.230
ENC002274		0.403			D0Y5RZ		0.225

*Note: the compound similarity was calculated by RDKIT.