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1-[3-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-10-yl]ethanone

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 04d084bc-8400-4546-af37-884bc883a2f1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 1-[3-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-10-yl]ethanone
SMILES (Canonical) CCC(CC(C(C)C1CCC2C1(CCC3C2C(C4(C3(CCC(C4)O)C)O)C(=O)C)C)O)C(C)C
SMILES (Isomeric) CCC(CC(C(C)C1CCC2C1(CCC3C2C(C4(C3(CCC(C4)O)C)O)C(=O)C)C)O)C(C)C
InChI InChI=1S/C30H52O4/c1-8-20(17(2)3)15-25(33)18(4)22-9-10-23-26-24(12-13-28(22,23)6)29(7)14-11-21(32)16-30(29,34)27(26)19(5)31/h17-18,20-27,32-34H,8-16H2,1-7H3
InChI Key RCTOVDMWUAJIAG-UHFFFAOYSA-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) 77.80 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.62
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[3-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-10-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 - 0.6249 62.49%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6008 60.08%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.8049 80.49%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6459 64.59%
P-glycoprotein inhibitior - 0.5968 59.68%
P-glycoprotein substrate + 0.6149 61.49%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7791 77.91%
CYP3A4 inhibition - 0.7140 71.40%
CYP2C9 inhibition - 0.8105 81.05%
CYP2C19 inhibition - 0.8817 88.17%
CYP2D6 inhibition - 0.9552 95.52%
CYP1A2 inhibition - 0.8626 86.26%
CYP2C8 inhibition - 0.5921 59.21%
CYP inhibitory promiscuity - 0.8348 83.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7166 71.66%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9215 92.15%
Skin irritation + 0.5773 57.73%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4765 47.65%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5128 51.28%
skin sensitisation - 0.7594 75.94%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8697 86.97%
Acute Oral Toxicity (c) I 0.3836 38.36%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding + 0.7866 78.66%
Thyroid receptor binding + 0.5951 59.51%
Glucocorticoid receptor binding + 0.6631 66.31%
Aromatase binding + 0.5479 54.79%
PPAR gamma + 0.5172 51.72%
Honey bee toxicity - 0.7348 73.48%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9829 98.29%

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 98.76% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.66% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.92% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.58% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 92.27% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.26% 94.45%
CHEMBL268 P43235 Cathepsin K 90.29% 96.85%
CHEMBL226 P30542 Adenosine A1 receptor 87.93% 95.93%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.62% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.51% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.25% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.01% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.91% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.23% 95.50%
CHEMBL206 P03372 Estrogen receptor alpha 84.58% 97.64%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.52% 85.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.36% 96.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.30% 98.75%
CHEMBL299 P17252 Protein kinase C alpha 83.27% 98.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.27% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.24% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.80% 93.56%
CHEMBL236 P41143 Delta opioid receptor 81.40% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.76% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.61% 82.69%

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.
Hunteria umbellata
Taiwania cryptomerioides

Cross-Links

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PubChem 163079701
LOTUS LTS0119423
wikiData Q105015084