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Klymollin H

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 65e1761f-1f0e-43d4-a248-613c37f8d867
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cladiellane diterpenoids
IUPAC Name [(1R,2R,3R,4S,5S,6S,7S,8R,10S,11S,14R)-5,14-diacetyloxy-11-formyloxy-10-hydroxy-10,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H40O11/c1-13(2)19-20-21(27(11-34-27)24(36-15(4)30)22(19)35-14(3)29)17-10-25(6,32)18(33-12-28)8-9-26(7,23(20)37-17)38-16(5)31/h12-13,17-24,32H,8-11H2,1-7H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26-,27-/m1/s1
InChI Key PJSHPOHLUBKHTG-ADWFZQLOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H40O11
Molecular Weight 540.60 g/mol
Exact Mass 540.25706209 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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CHEBI:68958
CHEMBL1923042
Q27137309
(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-9-(formyloxy)-10-hydroxy-6,10-dimethyl-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 H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9691 96.91%
Caco-2 - 0.7130 71.30%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8142 81.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6364 63.64%
BSEP inhibitior + 0.9469 94.69%
P-glycoprotein inhibitior + 0.7672 76.72%
P-glycoprotein substrate - 0.5095 50.95%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition - 0.6446 64.46%
CYP2C9 inhibition - 0.6605 66.05%
CYP2C19 inhibition - 0.8169 81.69%
CYP2D6 inhibition - 0.9591 95.91%
CYP1A2 inhibition - 0.8258 82.58%
CYP2C8 inhibition + 0.5803 58.03%
CYP inhibitory promiscuity - 0.9767 97.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5652 56.52%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.6408 64.08%
Skin corrosion - 0.9113 91.13%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5111 51.11%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5304 53.04%
skin sensitisation - 0.8760 87.60%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7860 78.60%
Acute Oral Toxicity (c) III 0.3816 38.16%
Estrogen receptor binding + 0.8311 83.11%
Androgen receptor binding + 0.5988 59.88%
Thyroid receptor binding + 0.5912 59.12%
Glucocorticoid receptor binding + 0.7171 71.71%
Aromatase binding + 0.6799 67.99%
PPAR gamma + 0.6342 63.42%
Honey bee toxicity - 0.7028 70.28%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9487 94.87%

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 97.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.60% 94.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 95.44% 97.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.08% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.17% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.83% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.26% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 90.83% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.74% 82.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.62% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.50% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 88.29% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.08% 89.34%
CHEMBL204 P00734 Thrombin 87.79% 96.01%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.77% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.67% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.52% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.38% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.60% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.45% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.95% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.80% 82.69%
CHEMBL2581 P07339 Cathepsin D 85.77% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.92% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.51% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.17% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.16% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.19% 89.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.86% 91.03%
CHEMBL5028 O14672 ADAM10 82.61% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.22% 93.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.76% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.34% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.25% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.21% 92.94%

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 56655570
LOTUS LTS0218203
wikiData Q27137309