PlantaeDB Logo
Login Sign-up

(3R,5S,7R,10R,12R,14S,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde

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 d66362de-3434-4ced-9789-882aed06b597
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name (3R,5S,7R,10R,12R,14S,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde
SMILES (Canonical) CC1CC(=O)C2(C(O1)OC3CC4=CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O
SMILES (Isomeric) C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O
InChI InChI=1S/C29H36O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h3,10,14-15,18-22,25,33-34H,4-9,11-13H2,1-2H3/t15-,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1
InChI Key BBBLWUNOYIWSLY-AZZDVEEMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H36O9
Molecular Weight 528.60 g/mol
Exact Mass 528.23593272 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3R,5S,7R,10R,12R,14S,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9835 98.35%
Caco-2 - 0.7921 79.21%
Blood Brain Barrier - 0.5411 54.11%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.9068 90.68%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9747 97.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7316 73.16%
BSEP inhibitior + 0.8744 87.44%
P-glycoprotein inhibitior + 0.6639 66.39%
P-glycoprotein substrate + 0.6870 68.70%
CYP3A4 substrate + 0.7123 71.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9037 90.37%
CYP3A4 inhibition - 0.8253 82.53%
CYP2C9 inhibition - 0.9292 92.92%
CYP2C19 inhibition - 0.9637 96.37%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.9258 92.58%
CYP2C8 inhibition + 0.5705 57.05%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4786 47.86%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9467 94.67%
Skin irritation + 0.5884 58.84%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4244 42.44%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5949 59.49%
skin sensitisation - 0.9145 91.45%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6173 61.73%
Acute Oral Toxicity (c) I 0.7594 75.94%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.7942 79.42%
Thyroid receptor binding - 0.5211 52.11%
Glucocorticoid receptor binding + 0.7491 74.91%
Aromatase binding + 0.6840 68.40%
PPAR gamma + 0.5412 54.12%
Honey bee toxicity - 0.7478 74.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9840 98.40%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.82% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 94.46% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.54% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.26% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.14% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.59% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.37% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.44% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.75% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.34% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.10% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.86% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 84.28% 95.93%
CHEMBL2039 P27338 Monoamine oxidase B 83.80% 92.51%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.54% 94.80%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.24% 83.57%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.23% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.98% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.01% 85.14%

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.
Asclepias vestita
Asclepias viridis

Cross-Links

Top
PubChem 15126419
LOTUS LTS0228511
wikiData Q104922627