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	12,13-dihydroxyfumitremorgin C
	Molecular Formula	C22H25N3O5
	IUPAC Name*	(1R,2S,12S,15S)-1,2-dihydroxy-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@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C
	InChI	InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1
	InChIKey	CPHRCQUGNAGVIB-FWJAZRMLSA-N
	Synonyms	12,13-dihydroxyfumitremorgin C; 12alpha,13alpha-dihydroxyfumitremorgin C; 111427-99-7; (5aR,6S,12S,14aS)-5a,6-dihydroxy-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; (5aR,6S,12S,14aS)-5a,6-Dihydroxy-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,14a-hexahydropyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14(11H,12H)-dione; CHEMBL3884139; CHEBI:72764; DTXSID001305297; BS-1142; C20605; Q27140131; (1R,2S,12S,15S)-1,2-dihydroxy-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
	CAS	111427-99-7
	PubChem CID	10001648
	ChEMBL ID	CHEMBL3884139

*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:	411.5	ALogp:	1.1
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	106.0	Aromatic Rings:	5
Heavy Atoms:	30	QED Weighted:	0.658

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.051	MDCK Permeability:	0.00000638
Pgp-inhibitor:	0.793	Pgp-substrate:	0.911
Human Intestinal Absorption (HIA):	0.179	20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.946

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.469	Plasma Protein Binding (PPB):	81.81%
Volume Distribution (VD):	1.013	Fu:	12.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.118
CYP2C19-inhibitor:	0.336	CYP2C19-substrate:	0.83
CYP2C9-inhibitor:	0.451	CYP2C9-substrate:	0.772
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.152
CYP3A4-inhibitor:	0.469	CYP3A4-substrate:	0.93

ADMET: Excretion

Clearance (CL):

6.251

Half-life (T1/2):

0.391

ADMET: Toxicity

hERG Blockers:	0.068	Human Hepatotoxicity (H-HT):	0.94
Drug-inuced Liver Injury (DILI):	0.983	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.903	Maximum Recommended Daily Dose:	0.983
Skin Sensitization:	0.258	Carcinogencity:	0.418
Eye Corrosion:	0.003	Eye Irritation:	0.007
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
ENC003264		1.000			D06YFA		0.278
ENC003265		0.837			D0J4JM		0.270
ENC002064		0.769			D0G8NJ		0.268
ENC003013		0.732			D01TSI		0.256
ENC000837		0.673			D0P0RX		0.256
ENC001060		0.636			D02IQY		0.255
ENC002274		0.636			D0H4JM		0.254
ENC002846		0.629			D00XHD		0.250
ENC005479		0.600			D0SP3D		0.249
ENC002260		0.595			D09NNH		0.249

*Note: the compound similarity was calculated by RDKIT.