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(1R,2S,5S,7R,8R,9S,10S,11R,15S,16S,18R)-16-[[(3aR,5aS,6S,7R,9aS,9bS,11aS)-7-hydroxy-6,9a-dimethyl-1-methylidene-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-6-yl]methoxy]-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol

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 e3a1147b-2bba-4bbc-9b1d-49fd7bfe7fa8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name (1R,2S,5S,7R,8R,9S,10S,11R,15S,16S,18R)-16-[[(3aR,5aS,6S,7R,9aS,9bS,11aS)-7-hydroxy-6,9a-dimethyl-1-methylidene-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-6-yl]methoxy]-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
SMILES (Canonical) CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3OCC6(C(CCC7(C6CC=C8C7CCC9C8OCC9=C)C)O)C)O)O)O)C
SMILES (Isomeric) C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@H]2CC[C@@H]4[C@H]3OCC4=C)(C)CO[C@@H]5[C@]67[C@@H]8CC[C@@H]9[C@H]([C@]8([C@@H](C9=C)O)[C@](O5)([C@H]([C@@H]6C(CC[C@@H]7O)(C)C)O)O)O)O
InChI InChI=1S/C40H58O9/c1-19-17-47-29-21(19)7-10-24-23(29)9-11-25-36(24,5)16-14-27(41)37(25,6)18-48-34-38-26-12-8-22-20(2)31(43)39(26,32(22)44)40(46,49-34)33(45)30(38)35(3,4)15-13-28(38)42/h9,21-22,24-34,41-46H,1-2,7-8,10-18H2,3-6H3/t21-,22-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,36-,37+,38-,39-,40+/m0/s1
InChI Key QHCSBRUYDNZPQG-ICPLGZLOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O9
Molecular Weight 682.90 g/mol
Exact Mass 682.40808342 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 2.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,5S,7R,8R,9S,10S,11R,15S,16S,18R)-16-[[(3aR,5aS,6S,7R,9aS,9bS,11aS)-7-hydroxy-6,9a-dimethyl-1-methylidene-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-6-yl]methoxy]-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol

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 95.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.61% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.45% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.92% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.13% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.90% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.61% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.43% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.19% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 85.95% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.75% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.44% 100.00%
CHEMBL5028 O14672 ADAM10 83.37% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.10% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.71% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.71% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.60% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.49% 93.99%

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.
Isodon rubescens

Cross-Links

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PubChem 163043075
LOTUS LTS0125372
wikiData Q105220851