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3a,9b-Dimethyl-7-prop-1-en-2-yl-3-(4,6,6-trimethyl-5-methylideneoctan-2-yl)spiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-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 aae3997b-f797-4e22-a7e4-0c255a62378e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3a,9b-dimethyl-7-prop-1-en-2-yl-3-(4,6,6-trimethyl-5-methylideneoctan-2-yl)spiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one
SMILES (Canonical) CCC(C)(C)C(=C)C(C)CC(C)C1CCC2(C1(CCC3C2CCC(C34CCC(=O)O4)C(=C)C)C)C
SMILES (Isomeric) CCC(C)(C)C(=C)C(C)CC(C)C1CCC2(C1(CCC3C2CCC(C34CCC(=O)O4)C(=C)C)C)C
InChI InChI=1S/C33H54O2/c1-11-30(7,8)24(6)22(4)20-23(5)26-14-17-32(10)27-13-12-25(21(2)3)33(19-16-29(34)35-33)28(27)15-18-31(26,32)9/h22-23,25-28H,2,6,11-20H2,1,3-5,7-10H3
InChI Key HDSISRBVLGLNDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O2
Molecular Weight 482.80 g/mol
Exact Mass 482.412380961 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 11.10
Atomic LogP (AlogP) 9.15
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3a,9b-Dimethyl-7-prop-1-en-2-yl-3-(4,6,6-trimethyl-5-methylideneoctan-2-yl)spiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-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 + 1.0000 100.00%
Caco-2 - 0.5549 55.49%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4103 41.03%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8157 81.57%
OATP1B3 inhibitior + 0.8831 88.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8895 88.95%
P-glycoprotein inhibitior + 0.6120 61.20%
P-glycoprotein substrate + 0.5051 50.51%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition + 0.5553 55.53%
CYP2C9 inhibition - 0.8790 87.90%
CYP2C19 inhibition + 0.8008 80.08%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.5574 55.74%
CYP2C8 inhibition + 0.5116 51.16%
CYP inhibitory promiscuity - 0.5512 55.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5729 57.29%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8949 89.49%
Skin irritation - 0.5534 55.34%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5320 53.20%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation + 0.5814 58.14%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.4691 46.91%
Acute Oral Toxicity (c) III 0.7899 78.99%
Estrogen receptor binding + 0.6858 68.58%
Androgen receptor binding + 0.7792 77.92%
Thyroid receptor binding + 0.6263 62.63%
Glucocorticoid receptor binding + 0.7622 76.22%
Aromatase binding + 0.6837 68.37%
PPAR gamma + 0.5904 59.04%
Honey bee toxicity - 0.7846 78.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.66% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.36% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 91.10% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.16% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.03% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 89.96% 98.03%
CHEMBL1871 P10275 Androgen Receptor 89.75% 96.43%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.20% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.68% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.48% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.96% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.11% 93.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.39% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.27% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.22% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.58% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.19% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.49% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.31% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.63% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.34% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.50% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.35% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.14% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.10% 96.90%

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.
Sabal causiarum

Cross-Links

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PubChem 73880847
LOTUS LTS0165203
wikiData Q105026518