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9,15,27,29-Tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-(3-pentan-2-yloxiran-2-yl)propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione

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 fd5be5f6-06c4-47d7-8cf2-9db90d873724
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-(3-pentan-2-yloxiran-2-yl)propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H86O15/c1-12-19-36(5)51-53(68-51)52(65-11)39(8)45-22-18-27-55(69-45)32-48-38(7)44(59)30-42(57)33(2)20-16-14-13-15-17-21-46(64-10)47(67-54(62)37(6)28-50(61)66-48)31-43(58)34(3)23-25-40(63-9)29-41(56)35(4)24-26-49(60)70-55/h13-17,20,23-26,28,33-36,38-48,51-53,56-59H,12,18-19,21-22,27,29-32H2,1-11H3
InChI Key CEKJIOUTQQEDIK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H86O15
Molecular Weight 987.30 g/mol
Exact Mass 986.59667203 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 7.20
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,15,27,29-Tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-(3-pentan-2-yloxiran-2-yl)propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6818 68.18%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6598 65.98%
OATP2B1 inhibitior - 0.7315 73.15%
OATP1B1 inhibitior + 0.7825 78.25%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.7600 76.00%
P-glycoprotein substrate + 0.7963 79.63%
CYP3A4 substrate + 0.7400 74.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8782 87.82%
CYP3A4 inhibition + 0.6297 62.97%
CYP2C9 inhibition - 0.8762 87.62%
CYP2C19 inhibition - 0.7638 76.38%
CYP2D6 inhibition - 0.9102 91.02%
CYP1A2 inhibition - 0.8869 88.69%
CYP2C8 inhibition + 0.7696 76.96%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6632 66.32%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.5965 59.65%
Skin corrosion - 0.9348 93.48%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7816 78.16%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5786 57.86%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4497 44.97%
Estrogen receptor binding + 0.8266 82.66%
Androgen receptor binding + 0.7378 73.78%
Thyroid receptor binding + 0.6401 64.01%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding - 0.5123 51.23%
PPAR gamma + 0.7958 79.58%
Honey bee toxicity - 0.6399 63.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9214 92.14%

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 98.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.39% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.16% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 95.21% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.48% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.28% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.02% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.92% 94.45%
CHEMBL204 P00734 Thrombin 90.80% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.69% 93.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 90.45% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.33% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.11% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.07% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.88% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.87% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.53% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.91% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.07% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.57% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.77% 85.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.71% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.28% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.00% 90.71%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.76% 95.52%

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 162999122
LOTUS LTS0126643
wikiData Q103817652