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 D
	Molecular Formula	C32H32N6O8S4
	IUPAC Name*	(1S,2S,3S,11R,14S)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-18-methyl-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]-18-methyl-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@H]([C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@]67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)[C@@H](C)O)C)O)O
	InChI	InChI=1S/C32H32N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-14,19-22,33-34,39-42H,1-4H3/t13-,14-,19+,20+,21-,22-,27-,28-,29+,30+,31+,32+/m1/s1
	InChIKey	SYHNGIDZSPMVHV-PYABMYGPSA-N
	Synonyms	(+)-Verticillin D; Verticillin D, (+)-; Verticillin D; 7UN3QA3442; (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-11,11'-dihydroxy-3,3'-bis(1-hydroxyethyl)-2,2'-dimethyl-, (3S,3'S,5aR,5'ar,10bS,10'bs,11S,11'S,11aS,11'as)-; (3S,3'S,5aR,5'Ar,10bS,10'bs,11S,11'S,11aS,11'as)-2,2',3,3',5a,5'a,6,6'-octahydro-11,11'-dihydroxy-3,3'-bis(1-hydroxyethyl)-2,2'-dimethyl(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; 226905-58-4; Verticillin D_130016; UNII-7UN3QA3442
	CAS	226905-58-4
	PubChem CID	134768544
	ChEMBL ID	NA

*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:	756.9	ALogp:	0.9
HBD:	6	HBA:	14
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	287.0	Aromatic Rings:	12
Heavy Atoms:	50	QED Weighted:	0.237

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.185	MDCK Permeability:	0.00000643
Pgp-inhibitor:	0.209	Pgp-substrate:	0.95
Human Intestinal Absorption (HIA):	0.406	20% Bioavailability (F20%):	0.992
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.167	Plasma Protein Binding (PPB):	77.00%
Volume Distribution (VD):	1.269	Fu:	9.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.086
CYP2C19-inhibitor:	0.937	CYP2C19-substrate:	0.925
CYP2C9-inhibitor:	0.974	CYP2C9-substrate:	0.308
CYP2D6-inhibitor:	0.046	CYP2D6-substrate:	0.075
CYP3A4-inhibitor:	0.933	CYP3A4-substrate:	0.985

ADMET: Excretion

Clearance (CL):

5.04

Half-life (T1/2):

0.023

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.102
Drug-inuced Liver Injury (DILI):	0.984	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.861	Maximum Recommended Daily Dose:	0.229
Skin Sensitization:	0.906	Carcinogencity:	0.405
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.144

*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
ENC003381		0.882			D09NNH		0.231
ENC004849		0.864			D0SP3D		0.221
ENC003176		0.773			D01TSI		0.220
ENC003382		0.758			D0V3ZA		0.214
ENC003588		0.732			D0O5WP		0.209
ENC004848		0.589			D0K4CQ		0.208
ENC002358		0.510			D0W7RJ		0.206
ENC001500		0.506			D0E0RY		0.205
ENC003992		0.415			D0D4YZ		0.204
ENC003455		0.399			D02XIY		0.204

*Note: the compound similarity was calculated by RDKIT.