(1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3R,5S)-3-methyl-5-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.01,13.03,7]hexadecan-15-one

Details

• Internal ID: 088a1acd-7a6d-4c44-94c0-c55ca06e6bcf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3R,5S)-3-methyl-5-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.01,13.03,7]hexadecan-15-one
• SMILES (Canonical): CC1=CC(=CC(C)C2CC(C(=O)O2)(C)C3CC4(CC56C(CCC4C3O)C(OC5CC(=O)O6)(C)C)O)OC1=O
• SMILES (Isomeric): CC1=C/C(=C/[C@@H](C)[C@@H]2C[C@](C(=O)O2)(C)[C@H]3C[C@@]4(C[C@@]56[C@@H](CC[C@@H]4[C@H]3O)C(O[C@@H]5CC(=O)O6)(C)C)O)/OC1=O
• InChI: InChI=1S/C29H38O9/c1-14(8-16-9-15(2)24(32)35-16)19-12-27(5,25(33)36-19)18-11-28(34)13-29-20(7-6-17(28)23(18)31)26(3,4)37-21(29)10-22(30)38-29/h8-9,14,17-21,23,31,34H,6-7,10-13H2,1-5H3/b16-8-/t14-,17-,18+,19+,20+,21-,23-,27-,28+,29-/m1/s1
• InChI Key: JHWGOEMQQFMBKC-VVHACTGSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₉
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.25158279 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 2.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.93%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.66%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	91.95%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.15%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.40%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.61%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.85%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.27%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.25%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.04%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.08%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.70%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.37%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.31%	92.86%
CHEMBL2535	P11166	Glucose transporter	84.18%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.16%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.90%	93.56%
CHEMBL325	Q13547	Histone deacetylase 1	81.87%	95.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.35%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.83%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.70%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	80.56%	90.17%

Plants that contains it

• Schisandra arisanensis

Cross-Links

• PubChem: 162941023
• LOTUS: LTS0088957
• wikiData: Q105128519