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(1R,3R,5S,7R,8S,9R,10S,12R,14S,18R,19R,22S,23S)-8,10,16,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-15-en-17-one

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 422cb5fa-d41b-457b-a289-413b82cae7a6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name (1R,3R,5S,7R,8S,9R,10S,12R,14S,18R,19R,22S,23S)-8,10,16,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-15-en-17-one
SMILES (Canonical) CC1C(C(C2(C(O1)OC3CC4CCC5C(=C(C(=O)C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C4(CC3O2)C)O)OC)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@H]4CC[C@H]5C(=C(C(=O)[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)[C@]4(C[C@H]3O2)C)O)OC)O
InChI InChI=1S/C30H40O11/c1-13-22(32)25(37-4)30(36)26(39-13)40-18-10-15-5-6-17-21(27(15,2)11-19(18)41-30)23(33)24(34)28(3)16(7-8-29(17,28)35)14-9-20(31)38-12-14/h9,13,15-19,22,25-26,32-33,35-36H,5-8,10-12H2,1-4H3/t13-,15-,16-,17+,18-,19-,22+,25-,26+,27+,28+,29+,30+/m1/s1
InChI Key YIVWRWXYUIDQRB-VSSDGYLQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O11
Molecular Weight 576.60 g/mol
Exact Mass 576.25706209 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3R,5S,7R,8S,9R,10S,12R,14S,18R,19R,22S,23S)-8,10,16,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-15-en-17-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9641 96.41%
Caco-2 - 0.8199 81.99%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.8389 83.89%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.8924 89.24%
OATP1B3 inhibitior + 0.9798 97.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8114 81.14%
BSEP inhibitior + 0.7618 76.18%
P-glycoprotein inhibitior + 0.6483 64.83%
P-glycoprotein substrate + 0.7954 79.54%
CYP3A4 substrate + 0.6961 69.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8969 89.69%
CYP3A4 inhibition - 0.8524 85.24%
CYP2C9 inhibition - 0.9093 90.93%
CYP2C19 inhibition - 0.9519 95.19%
CYP2D6 inhibition - 0.9460 94.60%
CYP1A2 inhibition - 0.9335 93.35%
CYP2C8 inhibition + 0.4463 44.63%
CYP inhibitory promiscuity - 0.9278 92.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4522 45.22%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9319 93.19%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition - 0.5844 58.44%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9160 91.60%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5182 51.82%
Acute Oral Toxicity (c) I 0.7809 78.09%
Estrogen receptor binding + 0.7971 79.71%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding - 0.5770 57.70%
Glucocorticoid receptor binding + 0.7571 75.71%
Aromatase binding + 0.7479 74.79%
PPAR gamma + 0.6036 60.36%
Honey bee toxicity - 0.6231 62.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9666 96.66%

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 98.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.08% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.51% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.31% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.32% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.52% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.52% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.32% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.06% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.85% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.53% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.57% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.36% 94.00%
CHEMBL1871 P10275 Androgen Receptor 86.95% 96.43%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.27% 94.42%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.75% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.60% 82.69%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.45% 97.28%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.43% 97.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.37% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.09% 89.00%

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.
Anodendron affine

Cross-Links

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PubChem 163036586
LOTUS LTS0041129
wikiData Q105349064