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(1S,2S,3R,6R,8S,11R,12S,15S,16R,19S)-16-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11,15-dimethyl-5-oxapentacyclo[10.7.0.02,6.06,11.015,19]nonadecane-3,8-diol

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 16bfff2e-ae7f-4451-bd92-7ed6da2c5e6a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S,2S,3R,6R,8S,11R,12S,15S,16R,19S)-16-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11,15-dimethyl-5-oxapentacyclo[10.7.0.02,6.06,11.015,19]nonadecane-3,8-diol
SMILES (Canonical) CCC(CC(C(C)C1CCC2C1(CCC3C2C4C(COC45C3(CCC(C5)O)C)O)C)O)C(C)C
SMILES (Isomeric) CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](CO[C@@]45[C@@]3(CC[C@@H](C5)O)C)O)C)O)C(C)C
InChI InChI=1S/C30H52O4/c1-7-19(17(2)3)14-24(32)18(4)21-8-9-22-26-23(11-12-28(21,22)5)29(6)13-10-20(31)15-30(29)27(26)25(33)16-34-30/h17-27,31-33H,7-16H2,1-6H3/t18-,19+,20-,21+,22-,23-,24+,25-,26-,27+,28+,29+,30+/m0/s1
InChI Key OQEOZROLYKIFMU-RKJDLFTNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,3R,6R,8S,11R,12S,15S,16R,19S)-16-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11,15-dimethyl-5-oxapentacyclo[10.7.0.02,6.06,11.015,19]nonadecane-3,8-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9899 98.99%
Caco-2 - 0.6766 67.66%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6167 61.67%
OATP2B1 inhibitior - 0.5774 57.74%
OATP1B1 inhibitior + 0.7907 79.07%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6650 66.50%
BSEP inhibitior - 0.6259 62.59%
P-glycoprotein inhibitior - 0.6238 62.38%
P-glycoprotein substrate + 0.6246 62.46%
CYP3A4 substrate + 0.7190 71.90%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.6944 69.44%
CYP3A4 inhibition - 0.6890 68.90%
CYP2C9 inhibition - 0.7803 78.03%
CYP2C19 inhibition - 0.8007 80.07%
CYP2D6 inhibition - 0.9534 95.34%
CYP1A2 inhibition - 0.8339 83.39%
CYP2C8 inhibition + 0.5164 51.64%
CYP inhibitory promiscuity - 0.8090 80.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6079 60.79%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.6244 62.44%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4173 41.73%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6499 64.99%
skin sensitisation - 0.8719 87.19%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8677 86.77%
Acute Oral Toxicity (c) III 0.5383 53.83%
Estrogen receptor binding + 0.6774 67.74%
Androgen receptor binding + 0.7996 79.96%
Thyroid receptor binding + 0.5758 57.58%
Glucocorticoid receptor binding + 0.6600 66.00%
Aromatase binding + 0.6279 62.79%
PPAR gamma + 0.5428 54.28%
Honey bee toxicity - 0.6926 69.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9455 94.55%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.89% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 93.29% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.29% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.09% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.67% 97.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.41% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.56% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.33% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.23% 96.38%
CHEMBL242 Q92731 Estrogen receptor beta 87.63% 98.35%
CHEMBL206 P03372 Estrogen receptor alpha 87.03% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.89% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.03% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.58% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.19% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.96% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 84.95% 90.17%
CHEMBL3837 P07711 Cathepsin L 84.72% 96.61%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.60% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.23% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.77% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.67% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.36% 92.86%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.38% 97.28%
CHEMBL268 P43235 Cathepsin K 80.30% 96.85%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.16% 98.75%

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.
Taiwania cryptomerioides

Cross-Links

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PubChem 102438560
LOTUS LTS0263205
wikiData Q105196746