10,11-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: c1b1cfea-dafd-42bd-97d8-d25d68b34fee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)
• InChI Key: RWNHLTKFBKYDOJ-UHFFFAOYSA-N
• Popularity: 65 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: 5.80

Synonyms

• 465-00-9
• 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• Compound NP-016593
• MLS004491897
• CHEBI:181177
• BCP22887
• CEA51934
• AKOS040738589
• SMR003288841
• B2703-092741

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.09%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.08%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.40%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.16%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL2916	O14746	Telomerase reverse transcriptase	80.79%	90.00%

Plants that contains it

• Actinidia chinensis
• Aegiceras corniculatum
• Akebia quinata
• Akebia trifoliata
• Anamirta cocculus
• Castanopsis fissa
• Castanospermum australe
• Centella asiatica
• Combretum fruticosum
• Combretum punctatum
• Cornus kousa
• Cydonia oblonga
• Drypetes molunduana
• Durio kutejensis
• Eriobotrya japonica
• Juglans regia
• Lophostemon confertus
• Miconia dolichorrhyncha
• Photinia serratifolia
• Phytolacca dodecandra
• Plumeria rubra
• Premna microphylla
• Prunella vulgaris
• Rhabdodendron amazonicum
• Rhabdodendron macrophyllum
• Rosa laevigata
• Salvia virgata
• Siphoneugena densiflora
• Stachyurus himalaicus
• Symplocos lancifolia
• Ulmus pumila

Cross-Links

• PubChem: 5320146
• LOTUS: LTS0258848
• wikiData: Q104197007