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	2H-Phenanthro(1,2-c)pyran-2-carboxylic acid, 1,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,5,8-tetraoxo-, methyl ester, (2R,4aR,4bS,10aS,10bS,12aR)-
	Molecular Formula	C26H32O9
	IUPAC Name*	methyl (2S,4aS,4bR,10aR,10bR,12aS)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-2-carboxylate
	SMILES	C[C@@]12CCC(=O)C(C1=C(C(=O)[C@]3([C@]2(CC(=C)[C@@]4([C@@H]3C(=O)O[C@](C4=O)(C)C(=O)OC)C)O)C)O)(C)C
	InChI	InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3/t16-,22+,23+,24-,25-,26+/m0/s1
	InChIKey	CYHGEJACRPDZDP-RSQIKLETSA-N
	Synonyms	Terretonin; CHEMBL4208768; 8795XG0M1T; 71911-90-5; TERRETONIN, (+)-; UNII-8795XG0M1T; CHEBI:131855; BDBM50459483; Q27225281; 2H-Phenanthro(1,2-c)pyran-2-carboxylic acid, 1,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,5,8-tetraoxo-, methyl ester, (2R,4aR,4bS,10aS,10bS,12aR)-; 2H-PHENANTHRO(1,2-C)PYRAN-2-CARBOXYLIC ACID, 1,4,4A,4B,5,7,8,9,10,10A,10B,11,12,12A-TETRADECAHYDRO-6,10B-DIHYDROXY-2,4B,7,7,10A,12A-HEXAMETHYL-12-METHYLENE-1,4,5,8-TETRAOXO-, METHYL ESTER, (2S,4AS,4BR,10AR,10BR,12AS)-; D-HOMO-16-OXAANDROST-5-ENE-17-CARBOXYLIC ACID, 6,9-DIHYDROXY-4,4,8,17-TETRAMETHYL-12-METHYLENE-3,7,15,17A-TETRAOXO-, METHYL ESTER, (17.ALPHA.)-; methyl (2S,4aS,4bR,10aR,10bR,12aS)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-1,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-phenanthro[1,2-c]pyran-2-carboxylate
	CAS	71911-90-5
	PubChem CID	109374149
	ChEMBL ID	CHEMBL4208768

*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:	488.5	ALogp:	1.2
HBD:	2	HBA:	9
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	144.0	Aromatic Rings:	4
Heavy Atoms:	35	QED Weighted:	0.323

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.456	MDCK Permeability:	0.00003820
Pgp-inhibitor:	0.255	Pgp-substrate:	0.021
Human Intestinal Absorption (HIA):	0.117	20% Bioavailability (F20%):	0.926
30% Bioavailability (F30%):	0.855

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.56	Plasma Protein Binding (PPB):	61.62%
Volume Distribution (VD):	0.345	Fu:	39.10%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.981
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.834
CYP2C9-inhibitor:	0.04	CYP2C9-substrate:	0.036
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.052
CYP3A4-inhibitor:	0.847	CYP3A4-substrate:	0.87

ADMET: Excretion

Clearance (CL):

3.424

Half-life (T1/2):

0.147

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.147
Drug-inuced Liver Injury (DILI):	0.867	AMES Toxicity:	0.254
Rat Oral Acute Toxicity:	0.112	Maximum Recommended Daily Dose:	0.052
Skin Sensitization:	0.244	Carcinogencity:	0.147
Eye Corrosion:	0.006	Eye Irritation:	0.195
Respiratory Toxicity:	0.827

*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
ENC002369		1.000			D0H2MO		0.250
ENC002162		0.712			D0Q4SD		0.225
ENC005250		0.571			D06IIB		0.208
ENC006004		0.496			D0X4RS		0.207
ENC003850		0.422			D0KR9U		0.205
ENC003376		0.386			D0IL7L		0.201
ENC005629		0.366			D0IX6I		0.201
ENC002033		0.357			D0I5DS		0.199
ENC005318		0.338			D0WY9N		0.195
ENC005188		0.338			D0L2LS		0.192

*Note: the compound similarity was calculated by RDKIT.