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[(1S,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-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 373137df-76c0-4fbb-80e8-2fa0ebb2ef69
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
SMILES (Canonical) CC(=O)OC1C2C(CCC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)(C)C
SMILES (Isomeric) CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)CCC2(C)C
InChI InChI=1S/C24H32O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h15-16,18-20,28H,1,6-11H2,2-5H3/t15-,16+,18-,19-,20+,22-,23+,24-/m1/s1
InChI Key IVTBULZNEMBMJG-CMJIRCKQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32O7
Molecular Weight 432.50 g/mol
Exact Mass 432.21480336 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.55
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 [(1S,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-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 + 0.9650 96.50%
Caco-2 - 0.6031 60.31%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8420 84.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8906 89.06%
OATP1B3 inhibitior + 0.8298 82.98%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5173 51.73%
BSEP inhibitior - 0.4508 45.08%
P-glycoprotein inhibitior + 0.5991 59.91%
P-glycoprotein substrate - 0.6997 69.97%
CYP3A4 substrate + 0.6792 67.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8618 86.18%
CYP3A4 inhibition - 0.8273 82.73%
CYP2C9 inhibition - 0.6167 61.67%
CYP2C19 inhibition - 0.7632 76.32%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition - 0.5895 58.95%
CYP2C8 inhibition + 0.4544 45.44%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6776 67.76%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8617 86.17%
Skin irritation - 0.5203 52.03%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6282 62.82%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5482 54.82%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.8107 81.07%
Acute Oral Toxicity (c) III 0.4541 45.41%
Estrogen receptor binding + 0.8386 83.86%
Androgen receptor binding + 0.6850 68.50%
Thyroid receptor binding + 0.5406 54.06%
Glucocorticoid receptor binding + 0.7733 77.33%
Aromatase binding + 0.6023 60.23%
PPAR gamma + 0.6157 61.57%
Honey bee toxicity - 0.7739 77.39%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9954 99.54%

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 96.15% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.08% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.04% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.02% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.45% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 90.57% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 88.51% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.04% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.73% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 87.38% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.97% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.28% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.21% 91.24%
CHEMBL259 P32245 Melanocortin receptor 4 84.94% 95.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.58% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.85% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.77% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.67% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.09% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.26% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.51% 93.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.02% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.41% 96.77%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.07% 82.50%

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 eriocalyx
Isodon longitubus

Cross-Links

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PubChem 14106497
LOTUS LTS0265570
wikiData Q105121279