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(2R,6R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6,7-dihydroxy-6-methyl-5-methylideneheptanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 175af701-4dbb-4363-8f76-2fbaa994b56a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,6R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6,7-dihydroxy-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical) CC(=C)C1CC=C2C(=CCC3(C2(CC(C3C(CCC(=C)C(C)(CO)O)C(=O)O)O)C)C)C1(C)CCC(=O)OC
SMILES (Isomeric) CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)[C@](C)(CO)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)OC
InChI InChI=1S/C32H48O7/c1-19(2)22-11-12-24-23(29(22,4)15-14-26(35)39-8)13-16-30(5)27(25(34)17-31(24,30)6)21(28(36)37)10-9-20(3)32(7,38)18-33/h12-13,21-22,25,27,33-34,38H,1,3,9-11,14-18H2,2,4-8H3,(H,36,37)/t21-,22+,25-,27+,29+,30-,31+,32+/m1/s1
InChI Key VWGBTUVMVDGTRM-DJULUCTRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 4.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,6R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6,7-dihydroxy-6-methyl-5-methylideneheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.40% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.04% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.53% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.83% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.48% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.85% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.83% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.44% 96.90%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 86.87% 94.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.55% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 85.17% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.88% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.01% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.80% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.51% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.32% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.27% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.18% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.05% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 154495993
LOTUS LTS0135505
wikiData Q105298059