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alisol F

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 6d8fa0aa-125a-40e1-bed2-72d393c41311
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
SMILES (Canonical) CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(C)(C)O)O
SMILES (Isomeric) C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)O
InChI InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1
InChI Key YNKJSQIXVXWFBK-SLGDLKFASA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.81
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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155521-45-2
YQC8D2QG5Y
(1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
(1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-((1R)-1,2-dihydroxy-2-methylpropyl)-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo(11.8.0.02,10.04,9.014,19)henicos-9-en-17-one
RefChem:26927
Dammar-13(17)-en-3-one, 16,23-epoxy-11,24,25-trihydroxy-, (8alpha,9beta,11beta,14beta,16beta,23S,24R)-
CHEMBL3121589
(2aR,6aS,6bS,7S,9R,11S,12aS,13aR,13bS)-11-((R)-1,2-Dihydroxy-2-methylpropyl)-7-hydroxy-3,3,6a,9,13a,13b-hexamethyl-1,2a,3,5,6,6a,6b,7,8,9,10,11,12a,13,13a,13b-hexadecahydronaphtho(2',1':4,5)indeno(2,1-b)pyran-4(2H)-one
UNII-YQC8D2QG5Y
orb1296102
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of alisol F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.6226 62.26%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7790 77.90%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8111 81.11%
OATP1B3 inhibitior + 0.9493 94.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6321 63.21%
BSEP inhibitior - 0.4776 47.76%
P-glycoprotein inhibitior - 0.5463 54.63%
P-glycoprotein substrate - 0.5903 59.03%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition - 0.8440 84.40%
CYP2C9 inhibition - 0.8666 86.66%
CYP2C19 inhibition - 0.8316 83.16%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.7442 74.42%
CYP2C8 inhibition + 0.4720 47.20%
CYP inhibitory promiscuity - 0.9526 95.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5941 59.41%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9356 93.56%
Skin irritation + 0.5942 59.42%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5179 51.79%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6913 69.13%
skin sensitisation - 0.7680 76.80%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5819 58.19%
Acute Oral Toxicity (c) I 0.4076 40.76%
Estrogen receptor binding + 0.6691 66.91%
Androgen receptor binding + 0.7175 71.75%
Thyroid receptor binding + 0.6014 60.14%
Glucocorticoid receptor binding + 0.7929 79.29%
Aromatase binding + 0.7449 74.49%
PPAR gamma + 0.5878 58.78%
Honey bee toxicity - 0.7358 73.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9713 97.13%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.14% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.29% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.44% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 91.34% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.19% 82.69%
CHEMBL1902 P62942 FK506-binding protein 1A 89.41% 97.05%
CHEMBL2581 P07339 Cathepsin D 88.70% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.45% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.71% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.63% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.25% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.64% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.64% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 85.37% 95.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.36% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.15% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.61% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.84% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.13% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.82% 92.88%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.35% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.23% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.20% 90.93%

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.
There are no matching plants.

Cross-Links

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PubChem 76310822
NPASS NPC303777
ChEMBL CHEMBL3121589