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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-ol

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 fb0916a3-a50b-4268-a7e5-4762d64b54fd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 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-ol
SMILES (Canonical) CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3)C)(C)C)O)C)O2)C(C)(C)O
SMILES (Isomeric) CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3)C)(C)C)O)C)O2)C(C)(C)O
InChI InChI=1S/C30H48O4/c1-17-14-18-23(25(4,5)32)34-30(33-18)15-27(7)20-9-8-19-24(2,3)21(31)10-11-28(19)16-29(20,28)13-12-26(27,6)22(17)30/h17-23,31-32H,8-16H2,1-7H3
InChI Key MLZXUKTWADRFDF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9373 93.73%
Caco-2 - 0.6055 60.55%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6168 61.68%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8837 88.37%
OATP1B3 inhibitior + 0.8238 82.38%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior - 0.6329 63.29%
P-glycoprotein inhibitior - 0.6693 66.93%
P-glycoprotein substrate - 0.6777 67.77%
CYP3A4 substrate + 0.6735 67.35%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.7659 76.59%
CYP3A4 inhibition - 0.8782 87.82%
CYP2C9 inhibition - 0.8636 86.36%
CYP2C19 inhibition - 0.8463 84.63%
CYP2D6 inhibition - 0.9537 95.37%
CYP1A2 inhibition - 0.7414 74.14%
CYP2C8 inhibition + 0.5630 56.30%
CYP inhibitory promiscuity - 0.9676 96.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5495 54.95%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.5924 59.24%
Skin corrosion - 0.8958 89.58%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6140 61.40%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5466 54.66%
skin sensitisation - 0.8448 84.48%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7838 78.38%
Acute Oral Toxicity (c) I 0.3969 39.69%
Estrogen receptor binding + 0.7151 71.51%
Androgen receptor binding + 0.7405 74.05%
Thyroid receptor binding + 0.6185 61.85%
Glucocorticoid receptor binding + 0.7185 71.85%
Aromatase binding + 0.7560 75.60%
PPAR gamma + 0.6090 60.90%
Honey bee toxicity - 0.7487 74.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9185 91.85%

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 98.37% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.63% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.58% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.62% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.59% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.78% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.75% 95.58%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.53% 92.94%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.49% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 85.63% 95.38%
CHEMBL3837 P07711 Cathepsin L 85.57% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.14% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.09% 96.09%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.63% 98.99%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.59% 87.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.57% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.30% 95.50%
CHEMBL206 P03372 Estrogen receptor alpha 82.54% 97.64%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.99% 92.88%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.76% 90.93%
CHEMBL1977 P11473 Vitamin D receptor 80.62% 99.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.25% 91.03%

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.
Astragalus orbiculatus

Cross-Links

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PubChem 162862613
LOTUS LTS0002353
wikiData Q105167406