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	Verticillin
	Molecular Formula	C30H28N6O4S4
	IUPAC Name*	(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
	SMILES	C[C@]12C(=O)N3[C@@H]4[C@](C[C@@]3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)[C@]67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C
	InChI	InChI=1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
	InChIKey	PVVLIIZIQXDFSP-PNVYSBBASA-N
	Synonyms	Verticillin; 11,11'-Dideoxyverticillin A; CHEMBL2172426; 12795-76-5; (1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione; Verticillins; 19,19'-Dideoxychetocin; UNII-BDQ3M208XA; BDQ3M208XA; ZH-4B; L03PG2D98P; SCHEMBL20796090; BDBM50396026; (+)-11,11'-DIDEOXYVERTICILLIN A; 11,11'-DIDEOXYVERTICILLIN A, (+)-; (10B,10'B(11H,11'H)-BI-3,11A-EPIDITHIO-11AH-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE)-1,1',4,4'-TETRONE, 2,2',3,3',5A,5'A,6,6'-OCTAHYDRO-2,2',3,3'-TETRAMETHYL-, (3S,3'S,5AR,5'AR,10BR,10'BR,11AS,11'AS)-; (3S,3'S,5AR,5'AR,10BR,10'BR,11AS,11'AS)-2,2',3,3',5A,5'A,6,6'-OCTAHYDRO-2,2',3,3'-TETRAMETHYL(10B,10'B(11H,11'H)-BI-3,11A-EPIDITHIO-11AH-PYRAZINO(1',2':1,5)PYRROLO(2,3-B)INDOLE)-1,1',4,4'-TETRONE
	CAS	12795-76-5
	PubChem CID	3084126
	ChEMBL ID	CHEMBL2172426

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyrroloindoles Direct Parent: Pyrroloindoles	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:	664.9	ALogp:	3.0
HBD:	2	HBA:	10
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	207.0	Aromatic Rings:	12
Heavy Atoms:	44	QED Weighted:	0.433

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.451	MDCK Permeability:	0.00001420
Pgp-inhibitor:	0.992	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.753	20% Bioavailability (F20%):	0.79
30% Bioavailability (F30%):	0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.1	Plasma Protein Binding (PPB):	86.44%
Volume Distribution (VD):	1.346	Fu:	4.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.196
CYP2C19-inhibitor:	0.98	CYP2C19-substrate:	0.96
CYP2C9-inhibitor:	0.985	CYP2C9-substrate:	0.205
CYP2D6-inhibitor:	0.644	CYP2D6-substrate:	0.058
CYP3A4-inhibitor:	0.976	CYP3A4-substrate:	0.991

ADMET: Excretion

Clearance (CL):

9.061

Half-life (T1/2):

0.013

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.798
Drug-inuced Liver Injury (DILI):	0.994	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.862	Maximum Recommended Daily Dose:	0.78
Skin Sensitization:	0.92	Carcinogencity:	0.116
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.002

*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
ENC004848		0.874			D0E0RY		0.240
ENC003176		0.658			D01TSI		0.235
ENC003588		0.623			D0SP3D		0.230
ENC003382		0.584			D0V3ZA		0.229
ENC003381		0.577			D0V9WF		0.223
ENC004849		0.512			D09NNH		0.223
ENC003530		0.511			D0W7RJ		0.216
ENC003490		0.506			D03KQF		0.216
ENC003455		0.471			D08FTG		0.210
ENC002642		0.436			D07NVU		0.210

*Note: the compound similarity was calculated by RDKIT.