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CID 21594792

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 8805c843-e115-4015-9d42-260f19b6b85b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1'R,3'R,4'R,5'R,6'R,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
SMILES (Canonical) CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
SMILES (Isomeric) C[C@@H]1CC2(C3C(O3)(C(O2)O)C)OC4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
InChI InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20?,21+,22+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1
InChI Key NEWMWGLPJQHSSQ-VRNHVFNGSA-N
Popularity 33 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56O11
Molecular Weight 676.80 g/mol
Exact Mass 676.38226260 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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18642-44-9
C37H56O11
C37-H56-O11
SCHEMBL7530411
.beta.-D-Xylopyranoside, (3.beta.,12.beta.)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cyclolanostan-3-yl
J-011966

2D Structure

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2D Structure of CID 21594792

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7991 79.91%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7331 73.31%
OATP2B1 inhibitior - 0.8650 86.50%
OATP1B1 inhibitior + 0.8450 84.50%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7899 78.99%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate + 0.5402 54.02%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.8158 81.58%
CYP2C9 inhibition - 0.7732 77.32%
CYP2C19 inhibition - 0.8426 84.26%
CYP2D6 inhibition - 0.9368 93.68%
CYP1A2 inhibition - 0.8532 85.32%
CYP2C8 inhibition + 0.7414 74.14%
CYP inhibitory promiscuity - 0.9711 97.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6447 64.47%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.6564 65.64%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4522 45.22%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7790 77.90%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6376 63.76%
Acute Oral Toxicity (c) I 0.4053 40.53%
Estrogen receptor binding - 0.5297 52.97%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding - 0.5950 59.50%
Glucocorticoid receptor binding + 0.6427 64.27%
Aromatase binding + 0.6828 68.28%
PPAR gamma + 0.6717 67.17%
Honey bee toxicity - 0.6420 64.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9383 93.83%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.20% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.48% 85.14%
CHEMBL204 P00734 Thrombin 93.54% 96.01%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.24% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 89.97% 91.19%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 89.63% 83.65%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.58% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.45% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.74% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.23% 82.69%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.51% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.27% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.10% 98.75%
CHEMBL2581 P07339 Cathepsin D 83.64% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.62% 91.07%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.19% 98.99%
CHEMBL5028 O14672 ADAM10 83.04% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.93% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.70% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.46% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.74% 96.21%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.23% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.15% 97.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.74% 97.31%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.34% 94.78%

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 21594792
NPASS NPC298504