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	Terretonin A
	Molecular Formula	C26H32O8
	IUPAC Name*	methyl (2R,4aS,4bR,10aR,10bR,12aR)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate
	SMILES	C[C@]12CCC(=O)C(C1=C(C(=O)[C@@]3([C@@H]2CC(=C)[C@]4([C@H]3C(=O)O[C@@](C4=O)(C)C(=O)OC)C)C)O)(C)C
	InChI	InChI=1S/C26H32O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,17,28H,1,9-11H2,2-8H3/t13-,17-,23-,24+,25-,26-/m1/s1
	InChIKey	GTEJJXOFLPCZGJ-DOFPOEDPSA-N
	Synonyms	Terretonin A; methyl (2R,4aS,4bR,10aR,10bR,12aR)-6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate; CHEMBL470042; BDBM50478873; 865092-86-0
	CAS	NA
	PubChem CID	11547355
	ChEMBL ID	CHEMBL470042

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Steroid lactones Direct Parent: Steroid 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:	472.5	ALogp:	2.2
HBD:	1	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	124.0	Aromatic Rings:	4
Heavy Atoms:	34	QED Weighted:	0.347

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.265	MDCK Permeability:	0.00003370
Pgp-inhibitor:	0.986	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.033	20% Bioavailability (F20%):	0.752
30% Bioavailability (F30%):	0.878

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.384	Plasma Protein Binding (PPB):	67.31%
Volume Distribution (VD):	0.352	Fu:	34.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.955
CYP2C19-inhibitor:	0.108	CYP2C19-substrate:	0.878
CYP2C9-inhibitor:	0.082	CYP2C9-substrate:	0.055
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.088
CYP3A4-inhibitor:	0.834	CYP3A4-substrate:	0.804

ADMET: Excretion

Clearance (CL):

3.099

Half-life (T1/2):

0.642

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.114
Drug-inuced Liver Injury (DILI):	0.807	AMES Toxicity:	0.238
Rat Oral Acute Toxicity:	0.061	Maximum Recommended Daily Dose:	0.082
Skin Sensitization:	0.072	Carcinogencity:	0.035
Eye Corrosion:	0.005	Eye Irritation:	0.743
Respiratory Toxicity:	0.281

*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
ENC005250		0.776			D0H2MO		0.236
ENC003284		0.712			D0Q4SD		0.229
ENC002369		0.712			D0X4RS		0.219
ENC006004		0.558			D0EP0C		0.216
ENC003850		0.552			D0D2VS		0.211
ENC003376		0.392			D0Y2YP		0.211
ENC002033		0.385			D04GJN		0.209
ENC005629		0.341			D0IX6I		0.205
ENC005403		0.325			D06IIB		0.203
ENC005318		0.324			D0I2SD		0.200

*Note: the compound similarity was calculated by RDKIT.