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(1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-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 b8f597fc-2a63-4a07-8249-abfd8ff230b2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name (1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILES (Canonical) CC1(OC2CC3C(=O)C=C4C(C3(CC2O1)C)CCC5(C4(CCC5C(C)(C(CCC(C)(C)O)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@H]5[C@@H](C4)OC(O5)(C)C)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI InChI=1S/C30H48O7/c1-25(2,33)11-10-24(32)29(7,34)23-9-13-30(35)18-14-20(31)19-15-21-22(37-26(3,4)36-21)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1
InChI Key OWTQJKQVBMPILJ-VUYJMULXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O7
Molecular Weight 520.70 g/mol
Exact Mass 520.34000387 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9841 98.41%
Caco-2 - 0.5324 53.24%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8227 82.27%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.9144 91.44%
OATP1B3 inhibitior + 0.8921 89.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8890 88.90%
P-glycoprotein inhibitior - 0.4901 49.01%
P-glycoprotein substrate + 0.5817 58.17%
CYP3A4 substrate + 0.6865 68.65%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8883 88.83%
CYP3A4 inhibition - 0.6255 62.55%
CYP2C9 inhibition - 0.8428 84.28%
CYP2C19 inhibition - 0.8448 84.48%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.8652 86.52%
CYP2C8 inhibition + 0.4666 46.66%
CYP inhibitory promiscuity - 0.8865 88.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4436 44.36%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9405 94.05%
Skin irritation + 0.6526 65.26%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5249 52.49%
skin sensitisation - 0.7974 79.74%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7551 75.51%
Acute Oral Toxicity (c) III 0.5492 54.92%
Estrogen receptor binding + 0.6769 67.69%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding + 0.5936 59.36%
Glucocorticoid receptor binding + 0.7623 76.23%
Aromatase binding + 0.6859 68.59%
PPAR gamma + 0.5419 54.19%
Honey bee toxicity - 0.8112 81.12%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9923 99.23%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.05% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.52% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.56% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.82% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 93.27% 94.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.85% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.01% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.92% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.89% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.62% 97.14%
CHEMBL2581 P07339 Cathepsin D 88.31% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.02% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.42% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.92% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.76% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.74% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.96% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.83% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.51% 100.00%

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.
Rhaponticum carthamoides subsp. carthamoides

Cross-Links

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PubChem 11060392
LOTUS LTS0004902
wikiData Q105202279