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	Gibberellin A4
	Molecular Formula	C19H24O5
	IUPAC Name*	(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
	SMILES	C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O
	InChI	InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
	InChIKey	RSQSQJNRHICNNH-NFMPGMCNSA-N
	Synonyms	Gibberellin A4; 468-44-0; gibberellin 4; GA4; CHEBI:32902; 1360M56KLC; Gibberellic acid A4; 1,4a-lactone; Gibbane-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)-; EINECS 207-406-9; Epitope ID:158628; SCHEMBL385180; UNII-1360M56KLC; DTXSID20896861; 4a.alpha.,4b.beta.-Gibbane-1.alpha.,10.beta.-dicarboxylic acid, 2.beta.,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone; ZINC4102247; MFCD10566789; AKOS026751551; DB07815; NCGC00380182-01; 4aalpha,4bbeta-Gibbane-1alpha,10beta-dicarboxylic acid, 2beta,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone; Gibbane-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-; CS-0144214; E75836; W-106084; Q27097025; (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid; (1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-Hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid; (1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-Hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylicacid; (1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid; 2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid; 2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, 1,4a-lactone; 2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid
	CAS	468-44-0
	PubChem CID	92109
	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: C19-gibberellin 6-carboxy	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:	332.4	ALogp:	1.7
HBD:	2	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.8	Aromatic Rings:	5
Heavy Atoms:	24	QED Weighted:	0.57

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.599	MDCK Permeability:	0.00001050
Pgp-inhibitor:	0.001	Pgp-substrate:	0.061
Human Intestinal Absorption (HIA):	0.025	20% Bioavailability (F20%):	0.792
30% Bioavailability (F30%):	0.191

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.667	Plasma Protein Binding (PPB):	65.46%
Volume Distribution (VD):	0.279	Fu:	24.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.262
CYP2C19-inhibitor:	0.013	CYP2C19-substrate:	0.322
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.249
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.159
CYP3A4-inhibitor:	0.078	CYP3A4-substrate:	0.066

ADMET: Excretion

Clearance (CL):

5.452

Half-life (T1/2):

0.754

ADMET: Toxicity

hERG Blockers:	0.101	Human Hepatotoxicity (H-HT):	0.936
Drug-inuced Liver Injury (DILI):	0.57	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.812	Maximum Recommended Daily Dose:	0.795
Skin Sensitization:	0.247	Carcinogencity:	0.148
Eye Corrosion:	0.004	Eye Irritation:	0.016
Respiratory Toxicity:	0.963

*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
ENC002558		0.654			D04VIS		0.288
ENC002555		0.605			D0I1LH		0.278
ENC002542		0.595			D0KR5B		0.269
ENC002554		0.553			D03XOC		0.267
ENC000143		0.441			D04SFH		0.264
ENC002556		0.440			D0R7JT		0.264
ENC002559		0.426			D0D1SG		0.257
ENC002541		0.404			D00YWP		0.255
ENC001071		0.343			D0CZ1Q		0.252
ENC003145		0.326			D06XMU		0.250

*Note: the compound similarity was calculated by RDKIT.