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(1R,4aR,6S,8aR)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

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 d0d6e832-a17a-408e-8e20-7e2c0a46e23a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name (1R,4aR,6S,8aR)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILES (Canonical) CC(C)C(C)CCC(C)C1CCC(=O)C1(C)CCC2C(=O)CCC3C2(CCC(C3=C)O)C
SMILES (Isomeric) C[C@H](CC[C@@H](C)C(C)C)[C@H]1CCC(=O)[C@]1(C)CC[C@H]2C(=O)CC[C@@H]3[C@]2(CC[C@@H](C3=C)O)C
InChI InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-11-13-27(32)29(22,7)16-14-24-26(31)12-10-23-21(5)25(30)15-17-28(23,24)6/h18-20,22-25,30H,5,8-17H2,1-4,6-7H3/t19-,20-,22-,23+,24+,25+,28-,29-/m1/s1
InChI Key OAXZFWYEXPJYGH-BPYDZGFFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O3
Molecular Weight 444.70 g/mol
Exact Mass 444.36034539 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.77
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4aR,6S,8aR)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 - 0.5128 51.28%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8114 81.14%
OATP2B1 inhibitior - 0.5775 57.75%
OATP1B1 inhibitior + 0.8960 89.60%
OATP1B3 inhibitior + 0.8280 82.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.8241 82.41%
P-glycoprotein inhibitior - 0.4710 47.10%
P-glycoprotein substrate - 0.6432 64.32%
CYP3A4 substrate + 0.6631 66.31%
CYP2C9 substrate - 0.8495 84.95%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition - 0.6901 69.01%
CYP2C9 inhibition - 0.8603 86.03%
CYP2C19 inhibition - 0.8390 83.90%
CYP2D6 inhibition - 0.9589 95.89%
CYP1A2 inhibition - 0.9668 96.68%
CYP2C8 inhibition - 0.8249 82.49%
CYP inhibitory promiscuity - 0.8165 81.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6393 63.93%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9219 92.19%
Skin irritation + 0.6216 62.16%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5362 53.62%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.6523 65.23%
skin sensitisation - 0.5421 54.21%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7366 73.66%
Acute Oral Toxicity (c) III 0.6039 60.39%
Estrogen receptor binding + 0.7220 72.20%
Androgen receptor binding + 0.6761 67.61%
Thyroid receptor binding + 0.6176 61.76%
Glucocorticoid receptor binding + 0.7970 79.70%
Aromatase binding + 0.5407 54.07%
PPAR gamma - 0.5639 56.39%
Honey bee toxicity - 0.8009 80.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6634 66.34%
Fish aquatic toxicity + 0.9974 99.74%

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 97.48% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.58% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.72% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.50% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.47% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.90% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 86.52% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.24% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.16% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.30% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.27% 93.04%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.56% 92.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.51% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.64% 90.08%
CHEMBL1977 P11473 Vitamin D receptor 83.47% 99.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.18% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.50% 98.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.38% 83.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.41% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.18% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163052026
LOTUS LTS0265509
wikiData Q105188885