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10,11-Dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one

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 8b08c5f1-29f8-4de7-9f81-ee004203fed4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name 10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one
SMILES (Canonical) CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7=O)C)C5(O2)C(CC4(O3)C(=C)C)C)O)O)CO
SMILES (Isomeric) CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7=O)C)C5(O2)C(CC4(O3)C(=C)C)C)O)O)CO
InChI InChI=1S/C30H44O8/c1-15(2)26-13-17(4)30-20-23(26)36-28(37-26,38-30)12-10-8-6-7-9-11-16(3)19-18(5)22(32)29(34,21(19)30)25(33)27(14-31)24(20)35-27/h16-21,23-25,31,33-34H,1,6-14H2,2-5H3
InChI Key YTMZOVBDBJZQRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O8
Molecular Weight 532.70 g/mol
Exact Mass 532.30361836 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,11-Dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8636 86.36%
Caco-2 - 0.7247 72.47%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7221 72.21%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior + 0.8455 84.55%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6729 67.29%
P-glycoprotein inhibitior - 0.5504 55.04%
P-glycoprotein substrate - 0.5663 56.63%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 0.8121 81.21%
CYP2D6 substrate - 0.8228 82.28%
CYP3A4 inhibition - 0.8154 81.54%
CYP2C9 inhibition - 0.7931 79.31%
CYP2C19 inhibition - 0.8224 82.24%
CYP2D6 inhibition - 0.9221 92.21%
CYP1A2 inhibition - 0.7817 78.17%
CYP2C8 inhibition + 0.4627 46.27%
CYP inhibitory promiscuity - 0.9058 90.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6153 61.53%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.5681 56.81%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3733 37.33%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8602 86.02%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5901 59.01%
Acute Oral Toxicity (c) III 0.4423 44.23%
Estrogen receptor binding + 0.6871 68.71%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding - 0.4892 48.92%
Glucocorticoid receptor binding + 0.6097 60.97%
Aromatase binding + 0.7040 70.40%
PPAR gamma + 0.6209 62.09%
Honey bee toxicity - 0.8279 82.79%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9857 98.57%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.90% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.75% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.04% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.10% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.92% 93.04%
CHEMBL2581 P07339 Cathepsin D 89.66% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.05% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 87.85% 98.03%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 87.19% 95.27%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.98% 92.94%
CHEMBL1902 P62942 FK506-binding protein 1A 86.91% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.80% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 85.30% 94.45%
CHEMBL3012 Q13946 Phosphodiesterase 7A 84.91% 99.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.68% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.60% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 84.52% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.41% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.01% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.69% 92.32%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.07% 95.56%
CHEMBL259 P32245 Melanocortin receptor 4 81.56% 95.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.83% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 80.28% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 80.16% 91.19%

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.
Wikstroemia retusa

Cross-Links

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PubChem 74041689
LOTUS LTS0235191
wikiData Q105361741