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 C
	Molecular Formula	C22H25N3O3
	IUPAC Name*	(1S,12S,15S)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
	SMILES	CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C
	InChI	InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1
	InChIKey	DBEYVIGIPJSTOR-FHWLQOOXSA-N
	Synonyms	Fumitremorgin C; 118974-02-0; CHEBI:72763; (5as,12s,14as)-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5h,14h-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione; (1S,12S,15S)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione; C22H25N3O3; NSC719655; (5aS,12S,14aS)-1,2,3,5a,6,11,12,14a-Octahydro-9-methoxy-12-(2-methyl-1-propen-1-yl)-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione; fumitremorgin-c; 12a-Fumitremorgin C; SM-Q; MLS004257389; CHEMBL410316; SCHEMBL13113871; BDBM32628; GTPL10008; DTXSID10328045; HY-N2143; ZINC5854773; HB3071; AKOS024457321; CS-6844; NSC 719655; NSC-719655; BF162727; NCI60_041052; SMR003082520; C20604; J-003995; Q27140130; Fumitremorgin C, from Neosartorya fischeri, >98% (HPLC and TLC), film; (1S,12S,15S)-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione
	CAS	118974-02-0
	PubChem CID	403923
	ChEMBL ID	CHEMBL410316

*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:	379.5	ALogp:	3.0
HBD:	1	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	65.6	Aromatic Rings:	5
Heavy Atoms:	28	QED Weighted:	0.809

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.748	MDCK Permeability:	0.00001090
Pgp-inhibitor:	0.475	Pgp-substrate:	0.425
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.393	Plasma Protein Binding (PPB):	92.78%
Volume Distribution (VD):	0.753	Fu:	5.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.059	CYP1A2-substrate:	0.498
CYP2C19-inhibitor:	0.887	CYP2C19-substrate:	0.665
CYP2C9-inhibitor:	0.793	CYP2C9-substrate:	0.863
CYP2D6-inhibitor:	0.021	CYP2D6-substrate:	0.24
CYP3A4-inhibitor:	0.832	CYP3A4-substrate:	0.846

ADMET: Excretion

Clearance (CL):

10.084

Half-life (T1/2):

0.192

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.971
Drug-inuced Liver Injury (DILI):	0.966	AMES Toxicity:	0.039
Rat Oral Acute Toxicity:	0.802	Maximum Recommended Daily Dose:	0.931
Skin Sensitization:	0.422	Carcinogencity:	0.382
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.984

*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
ENC002274		1.000			D05MQK		0.325
ENC001958		0.636			D0J4JM		0.301
ENC003265		0.618			D0G8NJ		0.298
ENC002020		0.584			D0U7GP		0.283
ENC001941		0.534			D01JGV		0.283
ENC002519		0.524			D06YFA		0.277
ENC004458		0.520			D0H4JM		0.273
ENC003013		0.491			D09OBB		0.269
ENC002520		0.481			D0P0RX		0.264
ENC002846		0.478			D00XHD		0.258

*Note: the compound similarity was calculated by RDKIT.