PlantaeDB Logo
Login Sign-up

(1S,2R,3S,4R,7R,12S,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-10-en-9-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

Top
Internal ID 322e615a-5f0d-4792-a906-e5227da658f4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,2R,3S,4R,7R,12S,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-10-en-9-one
SMILES (Canonical) CC1CC2C(OC3(C1C4(C(CC56CC57C=CC(=O)C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
SMILES (Isomeric) C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57C=CC(=O)C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O
InChI InChI=1S/C30H44O6/c1-15-12-16-22(25(4,5)34)36-30(35-16)21(15)27(7)20(32)13-29-14-28(29)11-10-19(31)24(2,3)17(28)8-9-18(29)26(27,6)23(30)33/h10-11,15-18,20-23,32-34H,8-9,12-14H2,1-7H3/t15-,16-,17+,18+,20-,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
InChI Key ZHLKPTGZDJEYTJ-NWAJYRGSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H44O6
Molecular Weight 500.70 g/mol
Exact Mass 500.31378912 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2R,3S,4R,7R,12S,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-10-en-9-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9577 95.77%
Caco-2 - 0.7360 73.60%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6867 68.67%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.8720 87.20%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6747 67.47%
P-glycoprotein inhibitior - 0.5599 55.99%
P-glycoprotein substrate + 0.5322 53.22%
CYP3A4 substrate + 0.6891 68.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.8078 80.78%
CYP2C9 inhibition - 0.9026 90.26%
CYP2C19 inhibition - 0.8770 87.70%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.7396 73.96%
CYP2C8 inhibition + 0.5883 58.83%
CYP inhibitory promiscuity - 0.9579 95.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4677 46.77%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9449 94.49%
Skin irritation + 0.5152 51.52%
Skin corrosion - 0.8882 88.82%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4922 49.22%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8143 81.43%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5740 57.40%
Acute Oral Toxicity (c) I 0.4996 49.96%
Estrogen receptor binding + 0.7661 76.61%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding + 0.6471 64.71%
Glucocorticoid receptor binding + 0.6511 65.11%
Aromatase binding + 0.7876 78.76%
PPAR gamma + 0.6785 67.85%
Honey bee toxicity - 0.8082 80.82%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9692 96.92%

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 97.15% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.88% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.59% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.20% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.28% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.43% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.87% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.78% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.48% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.90% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.91% 97.14%
CHEMBL1871 P10275 Androgen Receptor 84.41% 96.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.16% 96.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.62% 88.84%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.96% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.54% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.01% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.05% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.91% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.55% 82.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.31% 89.34%

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.
Actaea yunnanensis

Cross-Links

Top
PubChem 162917340
LOTUS LTS0033376
wikiData Q105375830