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 A53
	Molecular Formula	C20H28O5
	IUPAC Name*	(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
	SMILES	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O
	InChI	InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1
	InChIKey	CZEMYYICWZPENF-VOLTXKGXSA-N
	Synonyms	Gibberellin A53; 51576-08-0; GA53; (1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid; gibberellin 53; CHEBI:27433; DTXSID20331540; LMPR0104170007; (1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid; C06094; Q27103126; (1alpha,4aalpha,4bbeta,10beta)-7-hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid; 7alpha-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid
	CAS	51576-08-0
	PubChem CID	440914
	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: C20-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:	348.4	ALogp:	2.2
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	94.8	Aromatic Rings:	4
Heavy Atoms:	25	QED Weighted:	0.659

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.051	MDCK Permeability:	0.00003460
Pgp-inhibitor:	0	Pgp-substrate:	0.119
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.066
30% Bioavailability (F30%):	0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.382	Plasma Protein Binding (PPB):	47.24%
Volume Distribution (VD):	0.354	Fu:	44.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.893
CYP2C19-inhibitor:	0.008	CYP2C19-substrate:	0.165
CYP2C9-inhibitor:	0.01	CYP2C9-substrate:	0.08
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.1
CYP3A4-inhibitor:	0.379	CYP3A4-substrate:	0.02

ADMET: Excretion

Clearance (CL):

1.487

Half-life (T1/2):

0.239

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.599
Drug-inuced Liver Injury (DILI):	0.036	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.198	Maximum Recommended Daily Dose:	0.332
Skin Sensitization:	0.066	Carcinogencity:	0.554
Eye Corrosion:	0.398	Eye Irritation:	0.144
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
ENC002541		0.529			D01CKY		0.283
ENC000143		0.500			D0R7JT		0.273
ENC002556		0.483			D0IX6I		0.266
ENC002542		0.467			D0KR5B		0.266
ENC003143		0.463			D00HWO		0.265
ENC002902		0.452			D0I2SD		0.262
ENC005547		0.452			D0X4RS		0.259
ENC003162		0.425			D0Q6NZ		0.255
ENC001844		0.409			D04GJN		0.250
ENC002923		0.390			D08TEJ		0.246

*Note: the compound similarity was calculated by RDKIT.