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	14-Deoxyandrographolide
	Molecular Formula	C20H30O4
	IUPAC Name*	4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
	SMILES	C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O
	InChI	InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1
	InChIKey	GVRNTWSGBWPJGS-YSDSKTICSA-N
	Synonyms	14-deoxyandrographolide; 4176-97-0; WLN91FAQ6Z; 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one; NP-011179; AD-04130-4; 2(5H)-Furanone, 3-(2-((1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-; 3-(2-((1R,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-2(5H)-furanone; UNII-WLN91FAQ6Z; CHEMBL415768; DTXSID80904638; HY-N4323; ZINC16943064; AKOS027324400; 3-(2-((1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)furan-2(5H)-one; 3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethy l-2-methylenedecahydro-1-naphthalenyl]ethyl}-2(5H)-furanone; AC-34626; CS-0032748; F21512; A913391; Ent-3beta-hydroxy-8(17),13(14)-labdadiene-16,15-olide 14-deoxyandrographolide; 2(5H)-Furanone,3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-; 3-[2-[(1R,4abeta)-2-Methylene-5alpha-(hydroxymethyl)-5,8aalpha-dimethyl-6alpha-hydroxydecalin-1alpha-yl]ethyl]-2,5-dihydrofuran-2-one
	CAS	4176-97-0
	PubChem CID	11624161
	ChEMBL ID	CHEMBL415768

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Diterpene lactones	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:	334.4	ALogp:	3.4
HBD:	2	HBA:	4
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.606

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.171	MDCK Permeability:	0.00000909
Pgp-inhibitor:	0.001	Pgp-substrate:	0.039
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.223
30% Bioavailability (F30%):	0.077

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.269	Plasma Protein Binding (PPB):	93.39%
Volume Distribution (VD):	1.393	Fu:	5.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.049	CYP1A2-substrate:	0.109
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.155
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.149
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.832
CYP3A4-inhibitor:	0.106	CYP3A4-substrate:	0.192

ADMET: Excretion

Clearance (CL):

11.245

Half-life (T1/2):

0.759

ADMET: Toxicity

hERG Blockers:	0.045	Human Hepatotoxicity (H-HT):	0.152
Drug-inuced Liver Injury (DILI):	0.036	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.957	Maximum Recommended Daily Dose:	0.918
Skin Sensitization:	0.217	Carcinogencity:	0.188
Eye Corrosion:	0.005	Eye Irritation:	0.08
Respiratory Toxicity:	0.948

*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
ENC001621		0.614			D04VIS		0.614
ENC002493		0.453			D0S0NK		0.538
ENC002494		0.404			D06XMU		0.289
ENC003214		0.388			D0R7JT		0.264
ENC000956		0.380			D04DJN		0.263
ENC002407		0.369			D0K0EK		0.263
ENC002490		0.366			D0A2AJ		0.261
ENC001844		0.354			D0L2LS		0.260
ENC005461		0.353			D0D2VS		0.257
ENC003143		0.352			D0KR5B		0.257

*Note: the compound similarity was calculated by RDKIT.