3,7-Dimethylidene-10-propan-2-ylcyclodecane-1,2,5,6-tetrol

Details

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Internal ID 98646bfa-edc6-4a63-a1b4-338e5acf99c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name 3,7-dimethylidene-10-propan-2-ylcyclodecane-1,2,5,6-tetrol
SMILES (Canonical) CC(C)C1CCC(=C)C(C(CC(=C)C(C1O)O)O)O
SMILES (Isomeric) CC(C)C1CCC(=C)C(C(CC(=C)C(C1O)O)O)O
InChI InChI=1S/C15H26O4/c1-8(2)11-6-5-9(3)13(17)12(16)7-10(4)14(18)15(11)19/h8,11-19H,3-7H2,1-2H3
InChI Key GCYRLRXIBBSIKA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O4
Molecular Weight 270.36 g/mol
Exact Mass 270.18310931 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,7-Dimethylidene-10-propan-2-ylcyclodecane-1,2,5,6-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9699 96.99%
Caco-2 - 0.7206 72.06%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.6899 68.99%
OATP2B1 inhibitior - 0.8507 85.07%
OATP1B1 inhibitior + 0.9186 91.86%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior - 0.9783 97.83%
P-glycoprotein inhibitior - 0.9142 91.42%
P-glycoprotein substrate - 0.8321 83.21%
CYP3A4 substrate - 0.5658 56.58%
CYP2C9 substrate - 0.8066 80.66%
CYP2D6 substrate - 0.7282 72.82%
CYP3A4 inhibition - 0.9230 92.30%
CYP2C9 inhibition - 0.8500 85.00%
CYP2C19 inhibition - 0.8254 82.54%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.8060 80.60%
CYP2C8 inhibition - 0.9489 94.89%
CYP inhibitory promiscuity - 0.9369 93.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7139 71.39%
Eye corrosion - 0.9610 96.10%
Eye irritation - 0.7136 71.36%
Skin irritation - 0.5955 59.55%
Skin corrosion - 0.8937 89.37%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4727 47.27%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.5913 59.13%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6209 62.09%
Acute Oral Toxicity (c) III 0.6381 63.81%
Estrogen receptor binding + 0.6349 63.49%
Androgen receptor binding - 0.6094 60.94%
Thyroid receptor binding + 0.5317 53.17%
Glucocorticoid receptor binding + 0.6825 68.25%
Aromatase binding - 0.5604 56.04%
PPAR gamma - 0.7110 71.10%
Honey bee toxicity - 0.9304 93.04%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9154 91.54%

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
CHEMBL2581 P07339 Cathepsin D 93.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.38% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.54% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.49% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.28% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.26% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.32% 97.09%
CHEMBL1871 P10275 Androgen Receptor 81.93% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.15% 95.89%

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.
Santolina chamaecyparissus

Cross-Links

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PubChem 162974516
LOTUS LTS0141285
wikiData Q105006572