Salvicanol

Details

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Internal ID 0ce07be2-4265-4ca4-9da7-8da82ed42cd4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,11S)-5-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,4-diol
SMILES (Canonical) CC(C)C1=C(C(=C2CC3(CCCC(C3CCC2=C1)(C)C)O)O)OC
SMILES (Isomeric) CC(C)C1=C(C(=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O)OC
InChI InChI=1S/C21H32O3/c1-13(2)15-11-14-7-8-17-20(3,4)9-6-10-21(17,23)12-16(14)18(22)19(15)24-5/h11,13,17,22-23H,6-10,12H2,1-5H3/t17-,21-/m0/s1
InChI Key ZDTGWUOVMWQKPA-UWJYYQICSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O3
Molecular Weight 332.50 g/mol
Exact Mass 332.23514488 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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101409-58-9
(10S)-12-Methoxy-9,10-seco-9,20-cycloabieta-8,11,13-triene-10,11-diol
(1S,11S)-5-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,4-diol

2D Structure

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2D Structure of Salvicanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 + 0.7969 79.69%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8073 80.73%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.9099 90.99%
OATP1B3 inhibitior + 0.9205 92.05%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5630 56.30%
P-glycoprotein inhibitior - 0.8348 83.48%
P-glycoprotein substrate - 0.6942 69.42%
CYP3A4 substrate + 0.6423 64.23%
CYP2C9 substrate + 0.6591 65.91%
CYP2D6 substrate + 0.4075 40.75%
CYP3A4 inhibition - 0.7307 73.07%
CYP2C9 inhibition - 0.7302 73.02%
CYP2C19 inhibition - 0.6614 66.14%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition + 0.8029 80.29%
CYP2C8 inhibition + 0.4914 49.14%
CYP inhibitory promiscuity - 0.9015 90.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.6203 62.03%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8051 80.51%
Skin irritation - 0.6170 61.70%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4136 41.36%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6572 65.72%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9499 94.99%
Acute Oral Toxicity (c) III 0.5957 59.57%
Estrogen receptor binding + 0.7589 75.89%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.8023 80.23%
Glucocorticoid receptor binding + 0.7728 77.28%
Aromatase binding + 0.7022 70.22%
PPAR gamma + 0.7935 79.35%
Honey bee toxicity - 0.8425 84.25%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9846 98.46%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.52% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.35% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.86% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.55% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.93% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.17% 99.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.70% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.94% 91.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.84% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.20% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 85.20% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.93% 93.56%
CHEMBL2581 P07339 Cathepsin D 84.91% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.70% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.99% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.78% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.51% 93.40%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.03% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.66% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.86% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.40% 94.08%

Cross-Links

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PubChem 101607178
NPASS NPC182442
LOTUS LTS0262889
wikiData Q104398648