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	C19-gibberellin skeleton
	Molecular Formula	C19H23O4-
	IUPAC Name*	(1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
	SMILES	C[C@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)[O-])OC2=O
	InChI	InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1
	InChIKey	MHVYWTXXZIFXDT-PKZSZHAESA-M
	Synonyms	C19 skeleton; C19-GA skeleton; C19-gibberellin skeleton; C19-GAs; closed lactone gibberellin skeleton; GA9
	CAS	NA
	PubChem CID	25244370
	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:	315.4	ALogp:	3.3
HBD:	0	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.4	Aromatic Rings:	5
Heavy Atoms:	23	QED Weighted:	0.55

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.531	MDCK Permeability:	0.00001110
Pgp-inhibitor:	0.004	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.332
30% Bioavailability (F30%):	0.277

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.44	Plasma Protein Binding (PPB):	73.99%
Volume Distribution (VD):	0.307	Fu:	14.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.411
CYP2C19-inhibitor:	0.02	CYP2C19-substrate:	0.654
CYP2C9-inhibitor:	0.025	CYP2C9-substrate:	0.352
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.183
CYP3A4-inhibitor:	0.189	CYP3A4-substrate:	0.085

ADMET: Excretion

Clearance (CL):

4.717

Half-life (T1/2):

0.56

ADMET: Toxicity

hERG Blockers:	0.147	Human Hepatotoxicity (H-HT):	0.948
Drug-inuced Liver Injury (DILI):	0.735	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.617	Maximum Recommended Daily Dose:	0.653
Skin Sensitization:	0.223	Carcinogencity:	0.209
Eye Corrosion:	0.004	Eye Irritation:	0.032
Respiratory Toxicity:	0.935

*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		0.667			D0KR5B		0.274
ENC002558		0.630			D0I2SD		0.269
ENC002556		0.613			D07BSQ		0.267
ENC000794		0.605			D0IX6I		0.262
ENC002559		0.590			D0EP0C		0.261
ENC002554		0.566			D0F1UL		0.255
ENC002542		0.517			D0I1LH		0.248
ENC003145		0.379			D0R7JT		0.245
ENC003679		0.337			D04GJN		0.245
ENC002007		0.337			D04SFH		0.245

*Note: the compound similarity was calculated by RDKIT.