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	10,23-Dihydro-24,25-dehydroaflavinine
	Molecular Formula	C28H39NO
	IUPAC Name*	(1S,4R,4aS,7R,7aS,8S,9R,11aS)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydrobenzo[i]naphthalen-1-ol
	SMILES	C[C@@H]1CC[C@]2([C@@H](CC[C@@H]([C@@]23[C@@H]1[C@H]([C@@H](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/h6-9,16,18-20,24-26,29-30H,1,10-15H2,2-5H3/t18-,19-,20+,24+,25-,26+,27+,28+/m1/s1
	InChIKey	PCTLYBSZNQCIJC-KEQHSKTGSA-N
	Synonyms	10,23-Dihydro-24,25-dehydroaflavinine; (1S,4R,4aS,7R,7aS,8S,9R,11aS)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydrobenzo[i]naphthalen-1-ol
	CAS	NA
	PubChem CID	21725956
	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:	7.6
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:	0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.805	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.983	Pgp-substrate:	0.653
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.958
30% Bioavailability (F30%):	0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.204	Plasma Protein Binding (PPB):	99.06%
Volume Distribution (VD):	3.731	Fu:	2.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.745	CYP1A2-substrate:	0.659
CYP2C19-inhibitor:	0.704	CYP2C19-substrate:	0.925
CYP2C9-inhibitor:	0.774	CYP2C9-substrate:	0.663
CYP2D6-inhibitor:	0.864	CYP2D6-substrate:	0.833
CYP3A4-inhibitor:	0.969	CYP3A4-substrate:	0.751

ADMET: Excretion

Clearance (CL):

10.707

Half-life (T1/2):

0.115

ADMET: Toxicity

hERG Blockers:	0.94	Human Hepatotoxicity (H-HT):	0.288
Drug-inuced Liver Injury (DILI):	0.458	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.933	Maximum Recommended Daily Dose:	0.905
Skin Sensitization:	0.884	Carcinogencity:	0.208
Eye Corrosion:	0.026	Eye Irritation:	0.126
Respiratory Toxicity:	0.954

*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
ENC005120		0.771			D0K0KH		0.306
ENC005121		0.753			D0T7ZQ		0.296
ENC002423		0.570			D0H4JM		0.282
ENC003299		0.454			D08QMX		0.282
ENC002079		0.388			D00YLW		0.273
ENC003834		0.381			D0J1ML		0.263
ENC002294		0.374			D06NXY		0.259
ENC003660		0.368			D03DXN		0.258
ENC005406		0.357			D04SFH		0.256
ENC001931		0.355			D0TB8C		0.248

*Note: the compound similarity was calculated by RDKIT.