CID 3838010

Details

• Internal ID: 39656cb7-a239-4ef4-ad4b-6546a44eb65f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)
• InChI Key: ZZTYPLSBNNGEIS-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.90

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.65%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.74%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.55%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.03%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.83%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.42%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.58%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.22%	94.45%

Plants that contains it

• Anaphalis margaritacea
• Anaphalis sinica
• Berberis koreana
• Callicarpa pentandra
• Cecropia pachystachya
• Centella asiatica
• Chaenomeles japonica
• Chrysobalanus icaco
• Coussarea macrophylla
• Cyclolepis genistoides
• Cydonia oblonga
• Diospyros kaki
• Fridericia triplinervia
• Hedyotis lawsoniae
• Himalrandia tetrasperma
• Hippophae rhamnoides
• Incarvillea diffusa
• Isodon scoparius
• Leucosyke puya
• Morinda citrifolia
• Musanga cecropioides
• Myrianthus libericus
• Olea europaea
• Oreocnide frutescens
• Perilla frutescens
• Planchonella duclitan
• Polylepis racemosa
• Relhania calycina
• Rosa davurica
• Sanguisorba officinalis
• Scutellaria lateriflora
• Shorea robusta
• Staphylea japonica
• Stereospermum acuminatissimum
• Varronia multispicata

Cross-Links

• PubChem: 3838010
• LOTUS: LTS0147544
• wikiData: Q105387077