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	gliocladicillin A
	Molecular Formula	C31H30N6O5S4
	IUPAC Name*	3-[14-(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]-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	CC(O)C12SSC3(CC4(C56CC78SSC(C)(C(=O)N7C5Nc5ccccc56)N(C)C8=O)c5ccccc5NC4N3C1=O)C(=O)N2C
	InChI	InChI=1S/C31H30N6O5S4/c1-15(38)31-25(42)37-21-28(17-10-6-8-12-19(17)33-21,14-30(37,45-46-31)24(41)35(31)4)27-13-29-23(40)34(3)26(2,43-44-29)22(39)36(29)20(27)32-18-11-7-5-9-16(18)27/h5-12,15,20-21,32-33,38H,13-14H2,1-4H3/t15?,20-,21-,26+,27+,28+,29+,30+,31+/m1/s1
	InChIKey	OXNLCXNSBGGFTK-YBLGTFNASA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

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:	694.89	ALogp:	2.8
HBD:	3	HBA:	11
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	125.5	Aromatic Rings:	12
Heavy Atoms:	46	QED Weighted:	0.4

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.372	MDCK Permeability:	0.00001950
Pgp-inhibitor:	0.997	Pgp-substrate:	0.012
Human Intestinal Absorption (HIA):	0.911	20% Bioavailability (F20%):	0.957
30% Bioavailability (F30%):	0.973

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.084	Plasma Protein Binding (PPB):	87.77%
Volume Distribution (VD):	0.755	Fu:	10.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.404
CYP2C19-inhibitor:	0.979	CYP2C19-substrate:	0.969
CYP2C9-inhibitor:	0.987	CYP2C9-substrate:	0.244
CYP2D6-inhibitor:	0.569	CYP2D6-substrate:	0.052
CYP3A4-inhibitor:	0.979	CYP3A4-substrate:	0.993

ADMET: Excretion

Clearance (CL):

6.596

Half-life (T1/2):

0.001

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.141
Drug-inuced Liver Injury (DILI):	0.97	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.988	Maximum Recommended Daily Dose:	0.211
Skin Sensitization:	0.462	Carcinogencity:	0.258
Eye Corrosion:	0.003	Eye Irritation:	0.003
Respiratory Toxicity:	0.02

*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
ENC001500		0.874			D09NNH		0.236
ENC003381		0.669			D01TSI		0.235
ENC004849		0.596			D0SP3D		0.230
ENC003490		0.589			D0V3ZA		0.229
ENC003176		0.586			D0E0RY		0.224
ENC003382		0.576			D0V9WF		0.224
ENC003588		0.565			D0K4CQ		0.213
ENC003530		0.493			D0W7RJ		0.210
ENC003455		0.466			D03KQF		0.209
ENC002358		0.461			D0U8UV		0.208

*Note: the compound similarity was calculated by RDKIT.