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	Wakodecaline B
	Molecular Formula	C25H35NO6
	IUPAC Name*	(2R)-2-[[(2S,3R,3aS,5aR,7S,9aS,9bR)-4,7,9b-trimethyl-1-oxo-3-[(E)-3-oxobut-1-enyl]-3,3a,5a,6,7,8,9,9a-octahydro-2H-cyclopenta[a]naphthalene-2-carbonyl]-methylamino]-3-hydroxypropanoic acid
	SMILES	C[C@H]1CC[C@H]2[C@H](C1)C=C([C@H]3[C@@]2(C(=O)[C@H]([C@@H]3/C=C/C(=O)C)C(=O)N(C)[C@H](CO)C(=O)O)C)C
	InChI	InChI=1S/C25H35NO6/c1-13-6-9-18-16(10-13)11-14(2)21-17(8-7-15(3)28)20(22(29)25(18,21)4)23(30)26(5)19(12-27)24(31)32/h7-8,11,13,16-21,27H,6,9-10,12H2,1-5H3,(H,31,32)/b8-7+/t13-,16+,17-,18-,19+,20-,21+,25+/m0/s1
	InChIKey	ARANVBSJVTTXRP-KGMUJOTPSA-N
	Synonyms	Wakodecaline B
	CAS	NA
	PubChem CID	139589498
	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: Diterpenoids Direct Parent: Diterpenoids	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:	445.5	ALogp:	2.1
HBD:	2	HBA:	6
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	112.0	Aromatic Rings:	3
Heavy Atoms:	32	QED Weighted:	0.369

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.359	MDCK Permeability:	0.00001230
Pgp-inhibitor:	0.133	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.802	20% Bioavailability (F20%):	0.687
30% Bioavailability (F30%):	0.434

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.539	Plasma Protein Binding (PPB):	90.08%
Volume Distribution (VD):	0.375	Fu:	7.79%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023	CYP1A2-substrate:	0.114
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.761
CYP2C9-inhibitor:	0.058	CYP2C9-substrate:	0.609
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.123
CYP3A4-inhibitor:	0.028	CYP3A4-substrate:	0.276

ADMET: Excretion

Clearance (CL):

1.794

Half-life (T1/2):

0.816

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.703
Drug-inuced Liver Injury (DILI):	0.983	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.336	Maximum Recommended Daily Dose:	0.844
Skin Sensitization:	0.624	Carcinogencity:	0.699
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.907

*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
ENC003817		0.809			D0E9KA		0.275
ENC005775		0.527			D04SFH		0.254
ENC004322		0.527			D0G7KJ		0.245
ENC004320		0.448			D0O5FY		0.242
ENC004321		0.448			D0X7XG		0.235
ENC005774		0.448			D0I5DS		0.234
ENC004339		0.413			D0V2JK		0.233
ENC005181		0.393			D06AEO		0.228
ENC005182		0.393			D08BDT		0.228
ENC003021		0.391			D09WYX		0.227

*Note: the compound similarity was calculated by RDKIT.