2,16-Dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one

Details

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Internal ID 6b8f3a7a-8087-4a98-b3c7-a0966d139999
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one
SMILES (Canonical) CC1CC2C(OC3(C1C4(C(CC56CC57CCC(=O)C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
SMILES (Isomeric) CC1CC2C(OC3(C1C4(C(CC56CC57CCC(=O)C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
InChI InChI=1S/C30H46O6/c1-15-12-16-22(25(4,5)34)36-30(35-16)21(15)27(7)20(32)13-29-14-28(29)11-10-19(31)24(2,3)17(28)8-9-18(29)26(27,6)23(30)33/h15-18,20-23,32-34H,8-14H2,1-7H3
InChI Key SEVBXWKZCSITRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O6
Molecular Weight 502.70 g/mol
Exact Mass 502.32943918 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.84
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,16-Dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9376 93.76%
Caco-2 - 0.7028 70.28%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6820 68.20%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8820 88.20%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6672 66.72%
P-glycoprotein inhibitior - 0.6272 62.72%
P-glycoprotein substrate - 0.5911 59.11%
CYP3A4 substrate + 0.6785 67.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8149 81.49%
CYP3A4 inhibition - 0.8386 83.86%
CYP2C9 inhibition - 0.8896 88.96%
CYP2C19 inhibition - 0.8757 87.57%
CYP2D6 inhibition - 0.9522 95.22%
CYP1A2 inhibition - 0.7362 73.62%
CYP2C8 inhibition + 0.5863 58.63%
CYP inhibitory promiscuity - 0.9739 97.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5414 54.14%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9298 92.98%
Skin irritation - 0.5264 52.64%
Skin corrosion - 0.8733 87.33%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6535 65.35%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5091 50.91%
skin sensitisation - 0.8427 84.27%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4510 45.10%
Acute Oral Toxicity (c) I 0.3845 38.45%
Estrogen receptor binding + 0.6767 67.67%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding + 0.5778 57.78%
Glucocorticoid receptor binding + 0.6410 64.10%
Aromatase binding + 0.7779 77.79%
PPAR gamma + 0.6522 65.22%
Honey bee toxicity - 0.7781 77.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9312 93.12%

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 96.73% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.68% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.37% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.85% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.73% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.08% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.04% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 86.66% 94.75%
CHEMBL2581 P07339 Cathepsin D 84.83% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 84.47% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.82% 99.23%
CHEMBL259 P32245 Melanocortin receptor 4 83.58% 95.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.17% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.79% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.53% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.45% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.35% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.19% 85.14%

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.
Actaea cimicifuga
Actaea yunnanensis

Cross-Links

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PubChem 162890805
LOTUS LTS0123585
wikiData Q105251542