Commipherol

Details

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Internal ID c1626325-87aa-4077-adb8-8a37c327b34e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILES (Canonical) CC(=CCCC1C2(CCC(=O)C(C2CCC1(C)O)(C)C)C)CCC=C(C)CCC=C(C)CO
SMILES (Isomeric) C/C(=C\CC[C@@H]1[C@]2(CCC(=O)C([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC/C=C(\C)/CC/C=C(\C)/CO
InChI InChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26+,29-,30+/m0/s1
InChI Key DRLJOZRXEKMJSC-OYSGQVTHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.00
Atomic LogP (AlogP) 7.33
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Commipherol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 + 0.4903 49.03%
Blood Brain Barrier + 0.5635 56.35%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8307 83.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8683 86.83%
OATP1B3 inhibitior + 0.9585 95.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6510 65.10%
BSEP inhibitior + 0.9761 97.61%
P-glycoprotein inhibitior + 0.7321 73.21%
P-glycoprotein substrate - 0.8018 80.18%
CYP3A4 substrate + 0.6279 62.79%
CYP2C9 substrate - 0.8245 82.45%
CYP2D6 substrate - 0.8320 83.20%
CYP3A4 inhibition - 0.6318 63.18%
CYP2C9 inhibition - 0.8208 82.08%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.8919 89.19%
CYP2C8 inhibition - 0.7397 73.97%
CYP inhibitory promiscuity - 0.7797 77.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6500 65.00%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9329 93.29%
Skin irritation - 0.6205 62.05%
Skin corrosion - 0.9758 97.58%
Ames mutagenesis - 0.6724 67.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7896 78.96%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7601 76.01%
skin sensitisation - 0.6476 64.76%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5256 52.56%
Acute Oral Toxicity (c) III 0.8033 80.33%
Estrogen receptor binding + 0.7923 79.23%
Androgen receptor binding - 0.5239 52.39%
Thyroid receptor binding + 0.6201 62.01%
Glucocorticoid receptor binding + 0.7293 72.93%
Aromatase binding + 0.7049 70.49%
PPAR gamma + 0.7480 74.80%
Honey bee toxicity - 0.8778 87.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9817 98.17%

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 96.33% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 92.19% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.81% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.78% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.45% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.14% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.73% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.24% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.09% 90.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.44% 91.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.28% 93.00%
CHEMBL325 Q13547 Histone deacetylase 1 80.17% 95.92%

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.
Commiphora wightii

Cross-Links

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PubChem 10479302
LOTUS LTS0106763
wikiData Q105100113