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(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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 2fe00fdd-5c06-4e70-a28d-6ffe5689defd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCCC(C)C)C
SMILES (Isomeric) CC1[C@H](CC[C@@]23C1CC[C@@H]4[C@@]2(C3)CC[C@]5(C4(CCC5C(C)CCCC(C)C)C)C)O
InChI InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20?,21?,22?,23?,24-,25-,26+,27?,28+,29-/m0/s1
InChI Key RXPPOAQPYLFCAS-CCEJGTPTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O
Molecular Weight 414.70 g/mol
Exact Mass 414.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.80
Atomic LogP (AlogP) 7.86
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.5566 55.66%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.5138 51.38%
OATP2B1 inhibitior - 0.5811 58.11%
OATP1B1 inhibitior + 0.8911 89.11%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4752 47.52%
P-glycoprotein inhibitior - 0.6836 68.36%
P-glycoprotein substrate + 0.5258 52.58%
CYP3A4 substrate + 0.6476 64.76%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate + 0.3493 34.93%
CYP3A4 inhibition - 0.8770 87.70%
CYP2C9 inhibition - 0.5784 57.84%
CYP2C19 inhibition - 0.7612 76.12%
CYP2D6 inhibition - 0.9581 95.81%
CYP1A2 inhibition - 0.6193 61.93%
CYP2C8 inhibition - 0.7262 72.62%
CYP inhibitory promiscuity - 0.8272 82.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6770 67.70%
Eye corrosion - 0.9765 97.65%
Eye irritation - 0.8719 87.19%
Skin irritation + 0.5655 56.55%
Skin corrosion - 0.9019 90.19%
Ames mutagenesis - 0.7632 76.32%
Human Ether-a-go-go-Related Gene inhibition - 0.6082 60.82%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6088 60.88%
skin sensitisation + 0.5421 54.21%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9063 90.63%
Acute Oral Toxicity (c) III 0.7556 75.56%
Estrogen receptor binding + 0.8548 85.48%
Androgen receptor binding + 0.7642 76.42%
Thyroid receptor binding + 0.6148 61.48%
Glucocorticoid receptor binding + 0.7751 77.51%
Aromatase binding + 0.6481 64.81%
PPAR gamma - 0.5054 50.54%
Honey bee toxicity - 0.8204 82.04%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9648 96.48%

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 97.09% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.92% 96.09%
CHEMBL3837 P07711 Cathepsin L 92.92% 96.61%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.94% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 90.25% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 90.23% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 90.18% 90.17%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.73% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.46% 92.86%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.05% 85.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.83% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.76% 90.71%
CHEMBL325 Q13547 Histone deacetylase 1 86.56% 95.92%
CHEMBL237 P41145 Kappa opioid receptor 86.24% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.04% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.24% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.41% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.85% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.81% 99.18%
CHEMBL233 P35372 Mu opioid receptor 83.80% 97.93%
CHEMBL236 P41143 Delta opioid receptor 83.73% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.37% 93.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.05% 92.98%
CHEMBL268 P43235 Cathepsin K 81.87% 96.85%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.52% 96.38%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.29% 96.03%
CHEMBL240 Q12809 HERG 81.22% 89.76%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.05% 96.95%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.90% 97.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.24% 97.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.20% 99.17%

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.
Artemisia capillaris

Cross-Links

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PubChem 5320201
NPASS NPC202397