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	Tubingensin A
	Molecular Formula	C28H35NO
	IUPAC Name*	(16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol
	SMILES	C[C@@H]1CC[C@@H]([C@@]2([C@]1(CCC3=CC4=C(C=C32)C5=CC=CC=C5N4)C)CCC=C(C)C)O
	InChI	InChI=1S/C28H35NO/c1-18(2)8-7-14-28-23-17-22-21-9-5-6-10-24(21)29-25(22)16-20(23)13-15-27(28,4)19(3)11-12-26(28)30/h5-6,8-10,16-17,19,26,29-30H,7,11-15H2,1-4H3/t19-,26+,27+,28-/m1/s1
	InChIKey	BWCQRIGHZTXFEA-AIERRPMVSA-N
	Synonyms	Tubingensin A; (1S,4R,4aS,13bR)-4,4a-dimethyl-13b-(4-methylpent-3-en-1-yl)-2,3,4,4a,5,6,8,13b-octahydro-1H-naphtho[2,1-b]carbazol-1-ol
	CAS	NA
	PubChem CID	14413056
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenanthrenes and derivat Subclass: No Rank at Level Subclass Direct Parent: Phenanthrenes and derivat	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:	401.6	ALogp:	7.7
HBD:	2	HBA:	1
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	36.0	Aromatic Rings:	5
Heavy Atoms:	30	QED Weighted:	0.456

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.998	MDCK Permeability:	0.00001260
Pgp-inhibitor:	0.997	Pgp-substrate:	0.045
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.983
30% Bioavailability (F30%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.081	Plasma Protein Binding (PPB):	96.76%
Volume Distribution (VD):	6.112	Fu:	3.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.857	CYP1A2-substrate:	0.386
CYP2C19-inhibitor:	0.44	CYP2C19-substrate:	0.556
CYP2C9-inhibitor:	0.539	CYP2C9-substrate:	0.902
CYP2D6-inhibitor:	0.673	CYP2D6-substrate:	0.889
CYP3A4-inhibitor:	0.712	CYP3A4-substrate:	0.218

ADMET: Excretion

Clearance (CL):

9.784

Half-life (T1/2):

0.036

ADMET: Toxicity

hERG Blockers:	0.885	Human Hepatotoxicity (H-HT):	0.671
Drug-inuced Liver Injury (DILI):	0.048	AMES Toxicity:	0.391
Rat Oral Acute Toxicity:	0.893	Maximum Recommended Daily Dose:	0.983
Skin Sensitization:	0.955	Carcinogencity:	0.354
Eye Corrosion:	0.004	Eye Irritation:	0.534
Respiratory Toxicity:	0.949

*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
ENC001931		0.470			D0W6DG		0.300
ENC002079		0.444			D0IT2X		0.278
ENC003874		0.405			D03VFL		0.273
ENC002423		0.385			D01JGV		0.270
ENC005121		0.379			D0U7GP		0.270
ENC002422		0.374			D0H4JM		0.270
ENC003299		0.359			D08VRO		0.263
ENC005120		0.346			D06CWH		0.252
ENC003932		0.340			D0T7ZQ		0.250
ENC005883		0.339			D0NS6H		0.248

*Note: the compound similarity was calculated by RDKIT.