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Thailandiol

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 0c77b1f5-697e-40f7-9490-bc60b9ecbd7a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (6R)-6-[(1S,3S,4S,6S,8S,11S,12S,15R,16R)-4,6-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-en-4-one
SMILES (Canonical) CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C)O)O)C)C
SMILES (Isomeric) C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H](C5(C)C)O)O)C)C
InChI InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-10-11-28(7)23-9-8-22-26(4,5)24(32)16-25(33)30(22)17-29(23,30)13-12-27(21,28)6/h14,19,21-25,32-33H,8-13,15-17H2,1-7H3/t19-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1
InChI Key ZZYMHGCHGDEWKR-LBVFNNMGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.32
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(6R)-6-[dihydroxy(tetramethyl)[?]yl]-2-methyl-hept-2-en-4-one
2-Hepten-4-one, 6-[(1R,3aS,3bS,5aS,7S,9S,9aS,10aS,12aR)-tetradecahydro-7,9-dihydroxy-3a,6,6,12a-tetramethyl-1H,10H-cyclopenta[a]cyclopropa[e]phenanthren-1-yl]-2-methyl-, (6R)-

2D Structure

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2D Structure of Thailandiol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 - 0.5535 55.35%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6135 61.35%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8549 85.49%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8731 87.31%
P-glycoprotein inhibitior - 0.6074 60.74%
P-glycoprotein substrate - 0.5910 59.10%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 0.7636 76.36%
CYP2D6 substrate - 0.8619 86.19%
CYP3A4 inhibition - 0.8322 83.22%
CYP2C9 inhibition - 0.5971 59.71%
CYP2C19 inhibition - 0.7622 76.22%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.8484 84.84%
CYP2C8 inhibition - 0.6453 64.53%
CYP inhibitory promiscuity - 0.6506 65.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5901 59.01%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9525 95.25%
Skin irritation + 0.5289 52.89%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6828 68.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6718 67.18%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6392 63.92%
skin sensitisation - 0.6579 65.79%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7151 71.51%
Acute Oral Toxicity (c) I 0.6052 60.52%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.7830 78.30%
Thyroid receptor binding + 0.6825 68.25%
Glucocorticoid receptor binding + 0.7489 74.89%
Aromatase binding + 0.7892 78.92%
PPAR gamma + 0.6081 60.81%
Honey bee toxicity - 0.6444 64.44%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9905 99.05%

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 97.52% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.24% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.19% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.53% 96.61%
CHEMBL2581 P07339 Cathepsin D 86.61% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.32% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.11% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.87% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.71% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.53% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.15% 96.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.66% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.27% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.08% 96.47%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.00% 96.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.84% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.81% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.60% 95.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.78% 95.71%

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.
Gardenia thailandica

Cross-Links

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PubChem 3008858
NPASS NPC264213
LOTUS LTS0074160
wikiData Q105387196