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3-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-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 330c0f0b-920d-41d3-8db9-726518b0fc38
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-diol
SMILES (Canonical) CCC(CC(C(C)C1CCC2C1(CCC3C2CC4(C3(CCC(C4)O)C)O)C)O)C(C)C
SMILES (Isomeric) CCC(CC(C(C)C1CCC2C1(CCC3C2CC4(C3(CCC(C4)O)C)O)C)O)C(C)C
InChI InChI=1S/C28H50O3/c1-7-19(17(2)3)14-25(30)18(4)22-8-9-23-21-16-28(31)15-20(29)10-13-27(28,6)24(21)11-12-26(22,23)5/h17-25,29-31H,7-16H2,1-6H3
InChI Key ISHYRWONHGVJSA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50O3
Molecular Weight 434.70 g/mol
Exact Mass 434.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.80
H-Bond Acceptor 3
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 3-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 - 0.6381 63.81%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5605 56.05%
OATP2B1 inhibitior - 0.5796 57.96%
OATP1B1 inhibitior + 0.8327 83.27%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5171 51.71%
P-glycoprotein inhibitior - 0.6566 65.66%
P-glycoprotein substrate + 0.5640 56.40%
CYP3A4 substrate + 0.7074 70.74%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.7034 70.34%
CYP3A4 inhibition - 0.8388 83.88%
CYP2C9 inhibition - 0.7828 78.28%
CYP2C19 inhibition - 0.8238 82.38%
CYP2D6 inhibition - 0.9514 95.14%
CYP1A2 inhibition - 0.8280 82.80%
CYP2C8 inhibition + 0.4582 45.82%
CYP inhibitory promiscuity - 0.7055 70.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6823 68.23%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8848 88.48%
Skin irritation - 0.5236 52.36%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5220 52.20%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5332 53.32%
skin sensitisation - 0.6708 67.08%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9471 94.71%
Acute Oral Toxicity (c) I 0.3875 38.75%
Estrogen receptor binding + 0.7520 75.20%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding + 0.6309 63.09%
Glucocorticoid receptor binding + 0.7308 73.08%
Aromatase binding + 0.5885 58.85%
PPAR gamma + 0.5326 53.26%
Honey bee toxicity - 0.7545 75.45%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9709 97.09%

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 98.79% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL206 P03372 Estrogen receptor alpha 97.19% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 96.26% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.50% 96.38%
CHEMBL242 Q92731 Estrogen receptor beta 95.40% 98.35%
CHEMBL221 P23219 Cyclooxygenase-1 92.87% 90.17%
CHEMBL240 Q12809 HERG 90.50% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.41% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.22% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 89.80% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.69% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.96% 91.11%
CHEMBL268 P43235 Cathepsin K 88.45% 96.85%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.42% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.28% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.42% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.28% 85.31%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.99% 95.00%
CHEMBL1871 P10275 Androgen Receptor 83.43% 96.43%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.40% 94.78%
CHEMBL4208 P20618 Proteasome component C5 82.89% 90.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.75% 95.36%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.60% 94.66%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.31% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.15% 95.50%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.52% 94.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.28% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.39% 97.14%

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 163038895
LOTUS LTS0008520
wikiData Q105119540