2,3,24-Trihydroxy-12-ursen-28-oic acid

Details

• Internal ID: ff95ddb7-e73c-4f3e-917d-dd23463ddc5b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10,11-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(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)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)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)
• InChI Key: JXSVIVRDWWRQRT-UHFFFAOYSA-N
• Popularity: 108 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: 5.70

Synonyms

• Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,4beta)-
• 89786-83-4
• Esculentic acid (Diplazium)
• 143839-02-5
• SCHEMBL136639
• NSC166063
• AKOS005613009
• AC-6027
• 10,11-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
• VS-02270
• B0005-464774
• 10,11-DIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID

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	93.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.48%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.68%	98.95%
CHEMBL2916	O14746	Telomerase reverse transcriptase	80.62%	90.00%

Plants that contains it

• Abies forrestii var. georgei
• Actinidia chinensis
• Actinidia polygama
• Centella asiatica
• Combretum fruticosum
• Cornus kousa
• Craibiodendron yunnanense
• Dipterocarpus hispidus
• Gentiana dahurica
• Juglans regia
• Melaleuca ericifolia
• Nepeta hindostana
• Prunella vulgaris
• Prunus africana
• Prunus serrulata
• Psidium guajava
• Punica granatum
• Shorea robusta
• Siphoneugena densiflora
• Symplocos lancifolia
• Terminalia catappa
• Ugni molinae
• Vitex altissima

Cross-Links

• PubChem: 296191
• LOTUS: LTS0198395
• wikiData: Q104169976