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[(1S,2S,3S,6S,7S,8R,12S,16S,18S,20R)-6,20-dihydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-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 3b21a0e5-1113-480d-ab8c-56edca016d45
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,2S,3S,6S,7S,8R,12S,16S,18S,20R)-6,20-dihydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl] acetate
SMILES (Canonical) CC(=O)OC1C2C(CCC3C24COC1(C56C4C(CC(C5)C(=C)C6O)OC(O3)(C)C)O)(C)C
SMILES (Isomeric) CC(=O)O[C@H]1[C@H]2[C@]34CO[C@]1([C@]56[C@H]3[C@H](C[C@H](C5)C(=C)[C@H]6O)OC(O[C@H]4CCC2(C)C)(C)C)O
InChI InChI=1S/C25H36O7/c1-12-14-9-15-17-23-11-29-25(28,24(17,10-14)19(12)27)20(30-13(2)26)18(23)21(3,4)8-7-16(23)32-22(5,6)31-15/h14-20,27-28H,1,7-11H2,2-6H3/t14-,15+,16+,17+,18-,19-,20+,23+,24+,25-/m1/s1
InChI Key SQVFTTHBEBEDMR-GKWVWSTLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O7
Molecular Weight 448.50 g/mol
Exact Mass 448.24610348 g/mol
Topological Polar Surface Area (TPSA) 94.40 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 7
H-Bond Donor 2
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,6S,7S,8R,12S,16S,18S,20R)-6,20-dihydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-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 + 0.9169 91.69%
Caco-2 - 0.6159 61.59%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7924 79.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior + 0.8325 83.25%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior - 0.7261 72.61%
P-glycoprotein inhibitior - 0.6293 62.93%
P-glycoprotein substrate + 0.5180 51.80%
CYP3A4 substrate + 0.6996 69.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.9249 92.49%
CYP2C9 inhibition - 0.7354 73.54%
CYP2C19 inhibition - 0.8379 83.79%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition - 0.7608 76.08%
CYP2C8 inhibition + 0.5767 57.67%
CYP inhibitory promiscuity - 0.8867 88.67%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6655 66.55%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.5488 54.88%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4200 42.00%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.8506 85.06%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6958 69.58%
Acute Oral Toxicity (c) III 0.5362 53.62%
Estrogen receptor binding + 0.7772 77.72%
Androgen receptor binding + 0.7308 73.08%
Thyroid receptor binding + 0.6277 62.77%
Glucocorticoid receptor binding + 0.6767 67.67%
Aromatase binding + 0.6986 69.86%
PPAR gamma + 0.6350 63.50%
Honey bee toxicity - 0.6790 67.90%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.08% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 89.90% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.11% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.19% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.75% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.37% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.25% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 85.45% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.38% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.31% 91.07%
CHEMBL2581 P07339 Cathepsin D 84.75% 98.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.74% 82.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.36% 97.28%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.74% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.82% 94.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.22% 97.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.98% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.78% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.33% 96.61%

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 rubescens

Cross-Links

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PubChem 163190618
LOTUS LTS0211517
wikiData Q105258629