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[(1S,2S,3S,5S,7R,8S,9S,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate

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 ca39f0b5-4731-40c9-b390-5cd356e29ec2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,2S,3S,5S,7R,8S,9S,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
SMILES (Canonical) CC(=O)OC1C2C(CCCC23COC1(C45C3C(CC(C4O)C(=C)C5O)O)O)(C)C
SMILES (Isomeric) CC(=O)O[C@H]1[C@H]2[C@@]3(CCCC2(C)C)CO[C@]1([C@@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)O)O
InChI InChI=1S/C22H32O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20-,21+,22+/m0/s1
InChI Key SCQGHCFEGSHMDK-IHAUIWDBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H32O7
Molecular Weight 408.50 g/mol
Exact Mass 408.21480336 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3S,5S,7R,8S,9S,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9429 94.29%
Caco-2 - 0.7555 75.55%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7419 74.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8204 82.04%
OATP1B3 inhibitior + 0.8991 89.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7568 75.68%
BSEP inhibitior - 0.7765 77.65%
P-glycoprotein inhibitior - 0.7419 74.19%
P-glycoprotein substrate - 0.6775 67.75%
CYP3A4 substrate + 0.6599 65.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.8471 84.71%
CYP2C9 inhibition - 0.6382 63.82%
CYP2C19 inhibition - 0.7707 77.07%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.7337 73.37%
CYP2C8 inhibition + 0.5485 54.85%
CYP inhibitory promiscuity - 0.9144 91.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6881 68.81%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9067 90.67%
Skin irritation + 0.4914 49.14%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6200 62.00%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5865 58.65%
skin sensitisation - 0.8471 84.71%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5210 52.10%
Acute Oral Toxicity (c) III 0.4525 45.25%
Estrogen receptor binding + 0.7852 78.52%
Androgen receptor binding + 0.6684 66.84%
Thyroid receptor binding + 0.5841 58.41%
Glucocorticoid receptor binding + 0.6710 67.10%
Aromatase binding + 0.6712 67.12%
PPAR gamma + 0.5414 54.14%
Honey bee toxicity - 0.7553 75.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9883 98.83%

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 97.60% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.39% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.87% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.56% 94.45%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.63% 82.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.16% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.83% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.16% 97.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.29% 97.28%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.02% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.00% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.94% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.56% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.08% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.55% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.34% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.20% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.14% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 81.05% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.98% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.47% 96.95%

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.
Isodon ternifolius
Isodon xerophilus

Cross-Links

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PubChem 162960911
LOTUS LTS0177485
wikiData Q105250349