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CID 20054872

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 a38221c6-248b-432c-9283-19a1c9e19a6e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-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]tetracosane-2,9-diol
SMILES (Canonical) CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
SMILES (Isomeric) C[C@@H]1C[C@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O
InChI InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
InChI Key CNBHUROFMYCHGI-ZOJSNPSCSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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SCHEMBL563768
CHEMBL1651287
C17538
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-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]tetracosane-2,9-diol

2D Structure

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2D Structure of CID 20054872

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 - 0.6561 65.61%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6168 61.68%
OATP2B1 inhibitior - 0.5772 57.72%
OATP1B1 inhibitior + 0.8942 89.42%
OATP1B3 inhibitior + 0.8238 82.38%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior - 0.6979 69.79%
P-glycoprotein inhibitior - 0.6773 67.73%
P-glycoprotein substrate - 0.6245 62.45%
CYP3A4 substrate + 0.6687 66.87%
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 + 0.6343 63.43%
CYP inhibitory promiscuity - 0.9676 96.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5495 54.95%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.5924 59.24%
Skin corrosion - 0.8958 89.58%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5667 56.67%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.8448 84.48%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6312 63.12%
Acute Oral Toxicity (c) I 0.3969 39.69%
Estrogen receptor binding + 0.6564 65.64%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding + 0.6088 60.88%
Glucocorticoid receptor binding + 0.6963 69.63%
Aromatase binding + 0.7630 76.30%
PPAR gamma + 0.6061 60.61%
Honey bee toxicity - 0.7571 75.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
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 98.60% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.45% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.71% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.97% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.86% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.20% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 89.11% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.07% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.33% 92.94%
CHEMBL206 P03372 Estrogen receptor alpha 86.78% 97.64%
CHEMBL3837 P07711 Cathepsin L 86.20% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.17% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.03% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.67% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.11% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.03% 82.69%
CHEMBL1977 P11473 Vitamin D receptor 82.42% 99.43%
CHEMBL259 P32245 Melanocortin receptor 4 81.36% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.08% 95.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.01% 98.99%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.95% 92.88%
CHEMBL3920 Q04759 Protein kinase C theta 80.95% 97.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.95% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 80.71% 97.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.66% 95.58%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.30% 95.27%

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 dahurica
Actaea simplex

Cross-Links

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PubChem 20054872
NPASS NPC228059