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	Gliocladine B
	Molecular Formula	C30H28N6O6S6
	IUPAC Name*	(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,11R,14S)-2-hydroxy-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]-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
	SMILES	C[C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SSSS2)O)(C5=CC=CC=C5N4)C67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C)O
	InChI	InChI=1S/C30H28N6O6S6/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-48-47-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26-,27?,28+,29-,30-/m0/s1
	InChIKey	IRLKNNGUSBXLNJ-DVVXIOMLSA-N
	Synonyms	gliocladine B
	CAS	NA
	PubChem CID	139583525
	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:	761.0	ALogp:	1.9
HBD:	4	HBA:	14
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	298.0	Aromatic Rings:	12
Heavy Atoms:	48	QED Weighted:	0.315

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.077	MDCK Permeability:	0.00001290
Pgp-inhibitor:	0.881	Pgp-substrate:	0.565
Human Intestinal Absorption (HIA):	0.79	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.367	Plasma Protein Binding (PPB):	70.20%
Volume Distribution (VD):	1.112	Fu:	14.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.057	CYP1A2-substrate:	0.096
CYP2C19-inhibitor:	0.994	CYP2C19-substrate:	0.944
CYP2C9-inhibitor:	0.955	CYP2C9-substrate:	0.129
CYP2D6-inhibitor:	0.832	CYP2D6-substrate:	0.062
CYP3A4-inhibitor:	0.944	CYP3A4-substrate:	0.988

ADMET: Excretion

Clearance (CL):

7.152

Half-life (T1/2):

0.005

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.132
Drug-inuced Liver Injury (DILI):	0.979	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.939	Maximum Recommended Daily Dose:	0.848
Skin Sensitization:	0.916	Carcinogencity:	0.847
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.761

*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
ENC003176		0.926			D0SP3D		0.230
ENC003382		0.840			D01TSI		0.230
ENC003381		0.829			D0E0RY		0.225
ENC004849		0.742			D0W7RJ		0.225
ENC003490		0.732			D0V3ZA		0.224
ENC001500		0.623			D09NNH		0.219
ENC004848		0.565			D0V9WF		0.212
ENC002358		0.429			D0J5YC		0.207
ENC003992		0.425			D0R5OS		0.202
ENC003530		0.411			D04RLY		0.200

*Note: the compound similarity was calculated by RDKIT.