Cardivin D

Details

• Internal ID: 1ed6e80a-d0bb-4339-a91a-bfcac781e2c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
• SMILES (Canonical): CC1CC(CC(C(C2C(C(C1=O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O)O
• SMILES (Isomeric): C[C@H]1C[C@@H](C[C@]([C@H]([C@H]2[C@H]([C@@H](C1=O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O)O
• InChI: InChI=1S/C23H34O9/c1-10(2)20(26)30-17-15-13(6)22(28)31-18(15)19(32-21(27)11(3)4)23(7,29)9-14(24)8-12(5)16(17)25/h10-12,14-15,17-19,24,29H,6,8-9H2,1-5,7H3/t12-,14-,15-,17-,18+,19-,23-/m0/s1
• InChI Key: WOJZAWJFEPVGSB-CHYAZBGWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₉
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.22028266 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 2.40

Synonyms

• CHEBI:65579
• 2,10-dihydroxy-5-oxo-6,9-bis(isobutyloxy)germacran-8,12-olide
• (3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxododecahydrocyclodeca[b]furan-4,11-diyl bis(2-methylpropanoate)
• CHEMBL459018
• Q27134035
• [(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.14%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.88%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.49%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.73%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	90.51%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.09%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.05%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	88.56%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	88.32%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.29%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.17%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.18%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.66%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.66%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.93%	89.50%

Plants that contains it

• Carpesium divaricatum

Cross-Links

• PubChem: 21582601
• LOTUS: LTS0218210
• wikiData: Q27134035