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Klymollin G

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 fbedb97f-d657-4028-9546-ce5e549d9082
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cladiellane diterpenoids
IUPAC Name [(1R,2R,3R,4S,5S,6S,7S,8R,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-10,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1CCC(C2C3C(C(C(C4(C3C(O2)CC1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]([C@H]2[C@@H]3[C@H]([C@@H]([C@@H]([C@]4([C@@H]3[C@H](O2)C[C@]1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C
InChI InChI=1S/C42H70O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(46)52-32-23-24-41(8,53-30(6)45)38-35-34(27(2)3)37(49-28(4)43)39(50-29(5)44)42(26-48-42)36(35)31(51-38)25-40(32,7)47/h27,31-32,34-39,47H,9-26H2,1-8H3/t31-,32+,34-,35-,36-,37+,38-,39+,40+,41-,42-/m1/s1
InChI Key CRUQATXTOIHPSF-FCGGQWSASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H70O11
Molecular Weight 751.00 g/mol
Exact Mass 750.49181304 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 7.55
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 19

Synonyms

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CHEBI:68957
Rel-Klymollin G
CHEMBL1923041
Q27137307
rel-(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-2,3,6-tris(acetyloxy)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxiran]-9-yl hexadecanoate

2D Structure

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2D Structure of Klymollin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9812 98.12%
Caco-2 - 0.8298 82.98%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7934 79.34%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.8923 89.23%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6114 61.14%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.7674 76.74%
P-glycoprotein substrate + 0.6325 63.25%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition + 0.6340 63.40%
CYP2C9 inhibition - 0.5756 57.56%
CYP2C19 inhibition - 0.7854 78.54%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.8618 86.18%
CYP2C8 inhibition + 0.6369 63.69%
CYP inhibitory promiscuity - 0.9319 93.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5808 58.08%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.6214 62.14%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4589 45.89%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8846 88.46%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6596 65.96%
Acute Oral Toxicity (c) III 0.4151 41.51%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.6642 66.42%
Thyroid receptor binding - 0.5390 53.90%
Glucocorticoid receptor binding + 0.6624 66.24%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.6706 67.06%
Honey bee toxicity - 0.8187 81.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7563 75.63%
Fish aquatic toxicity + 0.9693 96.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.76% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 97.63% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 96.90% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.17% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.87% 92.86%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 95.45% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 95.45% 92.50%
CHEMBL2581 P07339 Cathepsin D 95.37% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.00% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.49% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.39% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.78% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.60% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 90.17% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.08% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.80% 89.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.50% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.24% 91.24%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.99% 85.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.59% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.77% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.66% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.35% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.24% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.20% 97.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.18% 96.77%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 85.16% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.09% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.46% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.08% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.02% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.35% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.71% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.86% 95.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.61% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.22% 93.56%

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 56655569
LOTUS LTS0164050
wikiData Q27137307