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(1R,3'R,4R,5R,6R,8S,10R,12S,13S,16R,21R,25S)-3',4,6,12,17,17-hexamethylspiro[9,18,22,23-tetraoxahexacyclo[14.7.2.01,13.04,12.05,10.021,25]pentacosane-8,5'-oxolane]-2',19-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 cdb47f4e-e9fd-46b1-b431-9acda23cfdda
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1R,3'R,4R,5R,6R,8S,10R,12S,13S,16R,21R,25S)-3',4,6,12,17,17-hexamethylspiro[9,18,22,23-tetraoxahexacyclo[14.7.2.01,13.04,12.05,10.021,25]pentacosane-8,5'-oxolane]-2',19-dione
SMILES (Canonical) CC1CC2(CC(C(=O)O2)C)OC3C1C4(CCC56CC7C(CCC5C4(C3)C)C(OC(=O)CC7OO6)(C)C)C
SMILES (Isomeric) C[C@@H]1C[C@]2(C[C@H](C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@H]7[C@@H](CC[C@H]5[C@@]4(C3)C)C(OC(=O)C[C@H]7OO6)(C)C)C
InChI InChI=1S/C30H44O7/c1-16-12-30(13-17(2)25(32)35-30)33-21-15-28(6)22-8-7-19-18-14-29(22,10-9-27(28,5)24(16)21)37-36-20(18)11-23(31)34-26(19,3)4/h16-22,24H,7-15H2,1-6H3/t16-,17-,18+,19-,20-,21-,22+,24+,27-,28+,29-,30+/m1/s1
InChI Key AVQUXXDBAIYVRE-QGVQWTMMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O7
Molecular Weight 516.70 g/mol
Exact Mass 516.30870374 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3'R,4R,5R,6R,8S,10R,12S,13S,16R,21R,25S)-3',4,6,12,17,17-hexamethylspiro[9,18,22,23-tetraoxahexacyclo[14.7.2.01,13.04,12.05,10.021,25]pentacosane-8,5'-oxolane]-2',19-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9722 97.22%
Caco-2 - 0.6836 68.36%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.6681 66.81%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8465 84.65%
OATP1B3 inhibitior + 0.9688 96.88%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6971 69.71%
P-glycoprotein inhibitior + 0.7063 70.63%
P-glycoprotein substrate - 0.5483 54.83%
CYP3A4 substrate + 0.7170 71.70%
CYP2C9 substrate - 0.8315 83.15%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.8655 86.55%
CYP2C9 inhibition - 0.8717 87.17%
CYP2C19 inhibition - 0.8571 85.71%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.6109 61.09%
CYP2C8 inhibition + 0.6742 67.42%
CYP inhibitory promiscuity - 0.9814 98.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6493 64.93%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.8931 89.31%
Skin irritation - 0.6371 63.71%
Skin corrosion - 0.7311 73.11%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6611 66.11%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6332 63.32%
skin sensitisation - 0.8299 82.99%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.7305 73.05%
Acute Oral Toxicity (c) III 0.4550 45.50%
Estrogen receptor binding + 0.7137 71.37%
Androgen receptor binding + 0.7621 76.21%
Thyroid receptor binding + 0.5134 51.34%
Glucocorticoid receptor binding + 0.7384 73.84%
Aromatase binding + 0.7600 76.00%
PPAR gamma + 0.6201 62.01%
Honey bee toxicity - 0.6405 64.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.9832 98.32%

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 94.40% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.90% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.80% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.18% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.86% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.59% 97.09%
CHEMBL301 P24941 Cyclin-dependent kinase 2 88.37% 91.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.77% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.09% 94.80%
CHEMBL2581 P07339 Cathepsin D 85.71% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.63% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.10% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL325 Q13547 Histone deacetylase 1 82.45% 95.92%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.71% 86.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.01% 97.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.85% 94.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.36% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.21% 93.04%

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.
Larix kaempferi

Cross-Links

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PubChem 101733486
LOTUS LTS0260337
wikiData Q104919747