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)-

Details

• Internal ID: 88c86ba5-19ce-4258-8b7a-9c6c94c931d8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• 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 (Canonical): CC1(C(=O)CCC2(C1=C(C(=O)C3(C2(CC(=C)C4(C3C(=O)OC(C4=O)(C)C(=O)OC)C)O)C)O)C)C
• SMILES (Isomeric): 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
• InChI Key: CYHGEJACRPDZDP-RSQIKLETSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₉
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.20463259 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 1.20

Synonyms

• 71911-90-5
• CHEMBL4208768
• 8795XG0M1T
• Methyl (2S,4aS,4bR,10aR,10bR,12aS)-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-2H-phenanthro[1,2-c]pyran-2-carboxylate
• TERRETONIN, (+)-
• UNII-8795XG0M1T
• orb2564032
• CHEBI:131855
• BDBM50459483
• HY-N12196
• TN7794
• DA-68055
• CS-0893271
• 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, (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
• 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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.38%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.25%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	85.00%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.70%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.34%	94.00%
CHEMBL2581	P07339	Cathepsin D	83.36%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.65%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.28%	92.88%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.12%	93.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.79%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.47%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 109374149
• LOTUS: LTS0236745
• wikiData: Q27225281