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Klymollin C

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 7eb6da56-062d-4ca9-86c2-b1b8b125f2f8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cladiellane diterpenoids
IUPAC Name [(1R,2R,3R,4S,5S,6S,7S,8R,11S,14R)-5,14-diacetyloxy-11-hydroxy-14-methyl-10-methylidene-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-4-yl] acetate
SMILES (Canonical) CC(C)C1C2C(C3CC(=C)C(CCC(C2O3)(C)OC(=O)C)O)C4(CO4)C(C1OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3CC(=C)[C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)O)[C@]4(CO4)[C@H]([C@H]1OC(=O)C)OC(=O)C
InChI InChI=1S/C26H38O9/c1-12(2)19-20-21(26(11-31-26)24(33-15(5)28)22(19)32-14(4)27)18-10-13(3)17(30)8-9-25(7,23(20)34-18)35-16(6)29/h12,17-24,30H,3,8-11H2,1-2,4-7H3/t17-,18+,19+,20+,21+,22-,23+,24-,25+,26+/m0/s1
InChI Key IJXBJCLCYUSOPN-YRLDIHFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O9
Molecular Weight 494.60 g/mol
Exact Mass 494.25158279 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.33
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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CHEMBL1923037
CHEBI:68953
Q27137303
rel-(1S,2S,3S,4R,4aR,5R,6R,9S,12R,12aS)-9-hydroxy-6-methyl-10-methylidene-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,3,6-triyl triacetate

2D Structure

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2D Structure of Klymollin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9881 98.81%
Caco-2 - 0.7039 70.39%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8129 81.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8719 87.19%
OATP1B3 inhibitior + 0.9088 90.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6114 61.14%
BSEP inhibitior + 0.6864 68.64%
P-glycoprotein inhibitior + 0.6635 66.35%
P-glycoprotein substrate - 0.5460 54.60%
CYP3A4 substrate + 0.6613 66.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8372 83.72%
CYP3A4 inhibition - 0.5491 54.91%
CYP2C9 inhibition - 0.5617 56.17%
CYP2C19 inhibition - 0.8663 86.63%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.7462 74.62%
CYP2C8 inhibition - 0.6123 61.23%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5460 54.60%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8885 88.85%
Skin irritation - 0.5513 55.13%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5909 59.09%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6427 64.27%
skin sensitisation - 0.8054 80.54%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.8127 81.27%
Acute Oral Toxicity (c) III 0.4112 41.12%
Estrogen receptor binding + 0.8273 82.73%
Androgen receptor binding + 0.6092 60.92%
Thyroid receptor binding + 0.5702 57.02%
Glucocorticoid receptor binding + 0.8009 80.09%
Aromatase binding + 0.7258 72.58%
PPAR gamma + 0.6432 64.32%
Honey bee toxicity - 0.7360 73.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.63% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.09% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.81% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.35% 91.19%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.19% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.22% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 85.06% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.77% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.63% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 84.41% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.32% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.92% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.75% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.67% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.36% 100.00%
CHEMBL5028 O14672 ADAM10 82.61% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.48% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.38% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.48% 91.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.33% 82.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.18% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.92% 93.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.86% 92.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.22% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.09% 93.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.04% 96.77%

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.
There are no matching plants.

Cross-Links

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PubChem 56655567
LOTUS LTS0094603
wikiData Q27137303