Heliantriol C

Details

• Internal ID: 38670e27-870a-4006-83b1-7783efb0d2f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4aR,6aR,6aR,6bR,8S,8aS,9S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8,9-triol
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C=C1C)O)C)O)C)C)(C)C)O)C
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2([C@H](C=C1C)O)C)O)C)C)(C)C)O)C
• InChI: InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1
• InChI Key: SCAPWGHHHZEERU-DVYMRSPSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.40

Synonyms

• CHEMBL1975435
• CHEBI:190745
• NSC706731
• NSC-706731
• (3S,4aR,6aR,6aR,6bR,8S,8aS,9S,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8,9-triol
• NCI60_037969
• Taraxast-20-ene-3.beta.,22.alpha.-triol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.20%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.96%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.12%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.88%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.92%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.30%	94.75%
CHEMBL1871	P10275	Androgen Receptor	86.00%	96.43%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.90%	95.58%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.33%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.88%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.02%	96.61%

Plants that contains it

• Calendula officinalis
• Chrysanthemum morifolium

Cross-Links

• PubChem: 397879
• LOTUS: LTS0093917
• wikiData: Q105249913