1-(10a-Hydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl)ethane-1,2-diol

Details

Top
Internal ID 991cc0f8-d667-49fd-8741-87c87441a575
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 1-(10a-hydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl)ethane-1,2-diol
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2CCC(C3)(C)C(CO)O)O)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC3(C2CCC(C3)(C)C(CO)O)O)C)C
InChI InChI=1S/C20H36O3/c1-17(2)8-5-9-19(4)14(17)7-11-20(23)13-18(3,16(22)12-21)10-6-15(19)20/h14-16,21-23H,5-13H2,1-4H3
InChI Key YSAZINGZWPVEKF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H36O3
Molecular Weight 324.50 g/mol
Exact Mass 324.26644501 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-(10a-Hydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl)ethane-1,2-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9891 98.91%
Caco-2 + 0.5386 53.86%
Blood Brain Barrier + 0.6385 63.85%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6919 69.19%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.9123 91.23%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7583 75.83%
BSEP inhibitior - 0.5752 57.52%
P-glycoprotein inhibitior - 0.8671 86.71%
P-glycoprotein substrate - 0.8726 87.26%
CYP3A4 substrate + 0.5689 56.89%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7575 75.75%
CYP3A4 inhibition - 0.8279 82.79%
CYP2C9 inhibition - 0.7649 76.49%
CYP2C19 inhibition - 0.8448 84.48%
CYP2D6 inhibition - 0.9614 96.14%
CYP1A2 inhibition - 0.7556 75.56%
CYP2C8 inhibition - 0.8419 84.19%
CYP inhibitory promiscuity - 0.9508 95.08%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7582 75.82%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.8347 83.47%
Skin irritation - 0.7389 73.89%
Skin corrosion - 0.9694 96.94%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5726 57.26%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6672 66.72%
skin sensitisation - 0.6600 66.00%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7689 76.89%
Acute Oral Toxicity (c) III 0.7143 71.43%
Estrogen receptor binding + 0.8074 80.74%
Androgen receptor binding + 0.5748 57.48%
Thyroid receptor binding + 0.6634 66.34%
Glucocorticoid receptor binding + 0.8334 83.34%
Aromatase binding + 0.6649 66.49%
PPAR gamma - 0.5871 58.71%
Honey bee toxicity - 0.9256 92.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.8800 88.00%
Fish aquatic toxicity + 0.8486 84.86%

Targets

Top

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 98.58% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 91.70% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.61% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL268 P43235 Cathepsin K 88.96% 96.85%
CHEMBL237 P41145 Kappa opioid receptor 88.18% 98.10%
CHEMBL2581 P07339 Cathepsin D 87.88% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.23% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.41% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.77% 95.50%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 85.53% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.01% 95.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.63% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.36% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.06% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.01% 97.50%

Plants that contains it

Top
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.
Isodon forrestii

Cross-Links

Top
PubChem 163050193
LOTUS LTS0054564
wikiData Q105359498