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(1S,4R,9R,10R,11R,12S,13Z,16R)-11-hydroxy-13-[(2Z)-2-[(1S,4R,9R,10R,11R,12S,16R)-11-hydroxy-5,5,9-trimethyl-14,18-dioxo-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecan-13-ylidene]ethylidene]-5,5,9-trimethyl-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecane-14,18-dione

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 50bcdfef-5222-4fee-aab9-802bdfdefe06
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4R,9R,10R,11R,12S,13Z,16R)-11-hydroxy-13-[(2Z)-2-[(1S,4R,9R,10R,11R,12S,16R)-11-hydroxy-5,5,9-trimethyl-14,18-dioxo-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecan-13-ylidene]ethylidene]-5,5,9-trimethyl-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecane-14,18-dione
SMILES (Canonical) CC1(CCCC2(C1CCC34C2C(C5C3OC(=O)C5=CC=C6C7C(C89CCC1C(CCCC1(C8C7(C(=O)O9)O)C)(C)C)OC6=O)(C(=O)O4)O)C)C
SMILES (Isomeric) C[C@]12[C@@H]3[C@]4(C(=O)O[C@@]3([C@H]5[C@@H]4/C(=C/C=C/6\C(=O)O[C@@H]7[C@H]6[C@@]8(C(=O)O[C@@]79[C@@H]8[C@]3([C@@H](C(CCC3)(C)C)CC9)C)O)/C(=O)O5)CC[C@@H]1C(CCC2)(C)C)O
InChI InChI=1S/C40H50O10/c1-33(2)13-7-15-35(5)21(33)11-17-37-25-23(39(45,29(35)37)31(43)49-37)19(27(41)47-25)9-10-20-24-26(48-28(20)42)38-18-12-22-34(3,4)14-8-16-36(22,6)30(38)40(24,46)32(44)50-38/h9-10,21-26,29-30,45-46H,7-8,11-18H2,1-6H3/b19-9-,20-10-/t21-,22-,23+,24+,25-,26-,29+,30+,35-,36-,37-,38-,39-,40-/m1/s1
InChI Key NASNJZWUJHPRGA-WAZSKHHDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O10
Molecular Weight 690.80 g/mol
Exact Mass 690.34039779 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 10
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,4R,9R,10R,11R,12S,13Z,16R)-11-hydroxy-13-[(2Z)-2-[(1S,4R,9R,10R,11R,12S,16R)-11-hydroxy-5,5,9-trimethyl-14,18-dioxo-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecan-13-ylidene]ethylidene]-5,5,9-trimethyl-15,17-dioxapentacyclo[9.5.2.01,10.04,9.012,16]octadecane-14,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9585 95.85%
Caco-2 - 0.8395 83.95%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8234 82.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8639 86.39%
OATP1B3 inhibitior + 0.9216 92.16%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.8781 87.81%
P-glycoprotein inhibitior + 0.7735 77.35%
P-glycoprotein substrate - 0.8875 88.75%
CYP3A4 substrate + 0.6279 62.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8851 88.51%
CYP3A4 inhibition - 0.8158 81.58%
CYP2C9 inhibition - 0.9300 93.00%
CYP2C19 inhibition - 0.9389 93.89%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.7310 73.10%
CYP2C8 inhibition - 0.6384 63.84%
CYP inhibitory promiscuity - 0.9303 93.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.4237 42.37%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9027 90.27%
Skin irritation + 0.6214 62.14%
Skin corrosion - 0.8671 86.71%
Ames mutagenesis - 0.6823 68.23%
Human Ether-a-go-go-Related Gene inhibition - 0.5302 53.02%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7780 77.80%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5822 58.22%
Acute Oral Toxicity (c) I 0.4771 47.71%
Estrogen receptor binding + 0.7575 75.75%
Androgen receptor binding + 0.7613 76.13%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.7214 72.14%
Aromatase binding + 0.6869 68.69%
PPAR gamma + 0.6670 66.70%
Honey bee toxicity - 0.8864 88.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.84% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.15% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.58% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.28% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.62% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.92% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.59% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.08% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.41% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.12% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.92% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.63% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.18% 91.07%

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.
Euphorbia fischeri

Cross-Links

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PubChem 10078373
LOTUS LTS0016247
wikiData Q105176512