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	Aflavinine
	Molecular Formula	C28H39NO
	IUPAC Name*	(1S,4R,4aS,7R,7aS,11aS)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-propan-2-yl-1,2,3,4,5,6,7,7a,10,11-decahydrobenzo[i]naphthalen-1-ol
	SMILES	C[C@@H]1CC[C@]2([C@@H](CC[C@@H]([C@@]23[C@@H]1C(=C(CC3)C(C)C)C4=CNC5=CC=CC=C54)O)C)C
	InChI	InChI=1S/C28H39NO/c1-17(2)20-13-15-28-24(30)11-10-19(4)27(28,5)14-12-18(3)26(28)25(20)22-16-29-23-9-7-6-8-21(22)23/h6-9,16-19,24,26,29-30H,10-15H2,1-5H3/t18-,19-,24+,26+,27+,28+/m1/s1
	InChIKey	LXZADDNPPHIYMD-QQVIWQHHSA-N
	Synonyms	Aflavinine; 74328-59-9; SCHEMBL3132909; DTXSID40995845
	CAS	74328-59-9
	PubChem CID	21725958
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	405.6	ALogp:	6.6
HBD:	2	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	36.0	Aromatic Rings:	5
Heavy Atoms:	30	QED Weighted:	0.545

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.924	MDCK Permeability:	0.00001310
Pgp-inhibitor:	0.998	Pgp-substrate:	0.961
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.997
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.037	Plasma Protein Binding (PPB):	98.86%
Volume Distribution (VD):	2.31	Fu:	2.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.871	CYP1A2-substrate:	0.508
CYP2C19-inhibitor:	0.707	CYP2C19-substrate:	0.838
CYP2C9-inhibitor:	0.887	CYP2C9-substrate:	0.578
CYP2D6-inhibitor:	0.965	CYP2D6-substrate:	0.104
CYP3A4-inhibitor:	0.966	CYP3A4-substrate:	0.732

ADMET: Excretion

Clearance (CL):

9.098

Half-life (T1/2):

0.045

ADMET: Toxicity

hERG Blockers:	0.971	Human Hepatotoxicity (H-HT):	0.238
Drug-inuced Liver Injury (DILI):	0.664	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.912	Maximum Recommended Daily Dose:	0.92
Skin Sensitization:	0.927	Carcinogencity:	0.264
Eye Corrosion:	0.007	Eye Irritation:	0.026
Respiratory Toxicity:	0.979

*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
ENC003299		0.663			D0K0KH		0.295
ENC002422		0.570			D0H4JM		0.282
ENC005121		0.504			D00YLW		0.273
ENC005120		0.466			D08QMX		0.270
ENC002294		0.385			D0J1ML		0.263
ENC005406		0.368			D0T7ZQ		0.263
ENC002079		0.366			D01JGV		0.262
ENC002951		0.363			D0U7GP		0.262
ENC004710		0.362			D06NXY		0.259
ENC005989		0.357			D03DXN		0.248

*Note: the compound similarity was calculated by RDKIT.