CID 163028741

Details

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Internal ID 98bbfa8c-e9d3-4c97-bc4e-6eb4c3ecca12
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name
SMILES (Canonical) CC(=O)OC1(C(=O)CC2C(C(CCC2(C13CCC4(O3)CC(OC4)OC)C)O)(C)C)C
SMILES (Isomeric) CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)OC)(CC[C@H](C2(C)C)O)C)C
InChI InChI=1S/C23H36O7/c1-14(24)29-21(5)17(26)11-15-19(2,3)16(25)7-8-20(15,4)23(21)10-9-22(30-23)12-18(27-6)28-13-22/h15-16,18,25H,7-13H2,1-6H3/t15-,16+,18-,20-,21-,22+,23-/m0/s1
InChI Key BYAFYCNUPVUHNU-USODIDEGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36O7
Molecular Weight 424.50 g/mol
Exact Mass 424.24610348 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 163028741

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9729 97.29%
Caco-2 + 0.5721 57.21%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9026 90.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5614 56.14%
BSEP inhibitior + 0.6552 65.52%
P-glycoprotein inhibitior - 0.5900 59.00%
P-glycoprotein substrate - 0.7070 70.70%
CYP3A4 substrate + 0.6783 67.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.6663 66.63%
CYP2C9 inhibition - 0.7137 71.37%
CYP2C19 inhibition - 0.8488 84.88%
CYP2D6 inhibition - 0.9655 96.55%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition + 0.4670 46.70%
CYP inhibitory promiscuity - 0.9739 97.39%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5361 53.61%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8604 86.04%
Skin irritation - 0.6591 65.91%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6593 65.93%
skin sensitisation - 0.9124 91.24%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7343 73.43%
Acute Oral Toxicity (c) I 0.3836 38.36%
Estrogen receptor binding + 0.8887 88.87%
Androgen receptor binding + 0.7309 73.09%
Thyroid receptor binding + 0.6396 63.96%
Glucocorticoid receptor binding + 0.7496 74.96%
Aromatase binding + 0.8235 82.35%
PPAR gamma + 0.5891 58.91%
Honey bee toxicity - 0.7473 74.73%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9470 94.70%

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 95.91% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.29% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.52% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.24% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.40% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.49% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.52% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.46% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.13% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.68% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.17% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.03% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.20% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.19% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 82.76% 94.75%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.32% 98.99%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.13% 96.39%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.57% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.33% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.29% 95.56%

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.
Leonurus sibiricus

Cross-Links

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PubChem 163028741
LOTUS LTS0268362
wikiData Q104949040