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(2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22R)-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

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 55d59e4e-6b79-42ae-8217-503be17d15fa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22R)-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(=C)C
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(C3)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(=C)C
InChI InChI=1S/C35H54O7/c1-18(2)27-21-14-19(3)28-31(6)12-13-34-17-33(34)11-10-24(40-29-26(38)25(37)20(36)15-39-29)30(4,5)22(33)8-9-23(34)32(31,7)16-35(28,41-21)42-27/h19-29,36-38H,1,8-17H2,2-7H3/t19-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,31-,32+,33-,34+,35-/m1/s1
InChI Key ZNBLGYROZNSLLT-BQTIJYENSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H54O7
Molecular Weight 586.80 g/mol
Exact Mass 586.38695406 g/mol
Topological Polar Surface Area (TPSA) 97.60 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.96
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R)-2-[[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22R)-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8669 86.69%
Caco-2 - 0.8288 82.88%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6750 67.50%
OATP2B1 inhibitior - 0.5797 57.97%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7824 78.24%
P-glycoprotein inhibitior + 0.6545 65.45%
P-glycoprotein substrate + 0.5089 50.89%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8175 81.75%
CYP3A4 inhibition - 0.8536 85.36%
CYP2C9 inhibition - 0.7053 70.53%
CYP2C19 inhibition - 0.8248 82.48%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.8144 81.44%
CYP2C8 inhibition + 0.6765 67.65%
CYP inhibitory promiscuity - 0.9085 90.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.5645 56.45%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.5724 57.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7260 72.60%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7148 71.48%
Acute Oral Toxicity (c) I 0.4086 40.86%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7547 75.47%
Thyroid receptor binding - 0.5215 52.15%
Glucocorticoid receptor binding + 0.5965 59.65%
Aromatase binding + 0.6966 69.66%
PPAR gamma + 0.6263 62.63%
Honey bee toxicity - 0.6178 61.78%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9851 98.51%

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 98.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.51% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.05% 91.49%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.02% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.15% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.33% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.05% 92.88%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.97% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.75% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.98% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 85.92% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.14% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.58% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 84.19% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.74% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.39% 82.69%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.37% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.10% 91.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.21% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.29% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.23% 82.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.13% 97.33%

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 asiatica

Cross-Links

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PubChem 44559106
LOTUS LTS0138838
wikiData Q105379937