(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: 63b63c17-3281-4309-a343-ebf53fe4bae8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)CO)O)C)O)C)C2C1C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
• InChI: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-21-26(3)11-10-22(33)27(4,16-31)24(26)20(32)15-29(21,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23+,24-,26-,27-,28-,29-,30+/m1/s1
• InChI Key: IPSHXWWPUPDYTO-YXMKZSFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₅
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.35017463 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 5.30

Synonyms

There are no found synonyms.

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
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.80%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.52%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.66%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	80.38%	95.93%

Plants that contains it

• Centella asiatica
• Enkianthus campanulatus

Cross-Links

• PubChem: 162848294
• LOTUS: LTS0132814
• wikiData: Q105117463