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2-[(1S,6R,9S,12R,15S,18R,26R)-31-hydroxy-12-methoxycarbonyl-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,32-pentaen-30-yl]prop-2-enoic acid

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 3c4ee8de-a2bb-434e-a10c-41867509ec35
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2-[(1S,6R,9S,12R,15S,18R,26R)-31-hydroxy-12-methoxycarbonyl-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,32-pentaen-30-yl]prop-2-enoic acid
SMILES (Canonical) CC1CCC(C(C23C1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C=CC6C5(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)O)C(=C)C(=O)O
SMILES (Isomeric) CC1CCC(C([C@]23[C@]1(CC=C2C)OC4=C(O3)C=C5C(=C4C)C=CC6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8(C7C[C@](CC8)(C)C(=O)OC)C)C)C)C)O)C(=C)C(=O)O
InChI InChI=1S/C45H60O7/c1-25-11-12-30(28(4)37(47)48)36(46)45-26(2)15-16-44(25,45)52-35-27(3)29-13-14-33-41(7,31(29)23-32(35)51-45)20-22-43(9)34-24-40(6,38(49)50-10)18-17-39(34,5)19-21-42(33,43)8/h13-15,23,25,30,33-34,36,46H,4,11-12,16-22,24H2,1-3,5-10H3,(H,47,48)/t25?,30?,33?,34?,36?,39-,40-,41+,42-,43+,44-,45+/m1/s1
InChI Key GRVKJPKZCOWZOU-IWPDTSBSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H60O7
Molecular Weight 713.00 g/mol
Exact Mass 712.43390425 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 9.13
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(1S,6R,9S,12R,15S,18R,26R)-31-hydroxy-12-methoxycarbonyl-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,32-pentaen-30-yl]prop-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9649 96.49%
Caco-2 - 0.8168 81.68%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6937 69.37%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior - 0.3951 39.51%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.8033 80.33%
P-glycoprotein substrate + 0.6790 67.90%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate - 0.8119 81.19%
CYP2D6 substrate - 0.8373 83.73%
CYP3A4 inhibition - 0.8545 85.45%
CYP2C9 inhibition - 0.7465 74.65%
CYP2C19 inhibition - 0.6414 64.14%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition + 0.6393 63.93%
CYP2C8 inhibition + 0.8237 82.37%
CYP inhibitory promiscuity - 0.8957 89.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6116 61.16%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.6459 64.59%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3779 37.79%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5322 53.22%
Acute Oral Toxicity (c) II 0.4136 41.36%
Estrogen receptor binding + 0.7647 76.47%
Androgen receptor binding + 0.7745 77.45%
Thyroid receptor binding + 0.6048 60.48%
Glucocorticoid receptor binding + 0.8178 81.78%
Aromatase binding + 0.6919 69.19%
PPAR gamma + 0.7289 72.89%
Honey bee toxicity - 0.6532 65.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9972 99.72%

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
CHEMBL240 Q12809 HERG 99.09% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.81% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.68% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.53% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.09% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.81% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.31% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.82% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.15% 91.07%
CHEMBL2581 P07339 Cathepsin D 88.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.50% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.48% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.06% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.80% 82.38%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.57% 94.97%
CHEMBL4208 P20618 Proteasome component C5 84.65% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.82% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.15% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.79% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.78% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.80% 97.21%
CHEMBL5028 O14672 ADAM10 80.36% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.06% 96.43%

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.
Cheiloclinium hippocrateoides

Cross-Links

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PubChem 11331527
LOTUS LTS0236476
wikiData Q105016594