PlantaeDB Logo
Login Sign-up

(3E,4R)-4-hydroxy-3-[(2R)-2-hydroxy-2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-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 1b85a347-2a8b-41fa-851d-2247662586b5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name (3E,4R)-4-hydroxy-3-[(2R)-2-hydroxy-2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
SMILES (Canonical) CC1(C(CCC(=C)C1C(C=C2C(COC2=O)O)O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C
SMILES (Isomeric) C[C@@]12CC[C@@](C(O1)(C)C)(O[C@@]23CC[C@H](CO3)CC[C@@H]4CCC(=C)[C@@H](C4(C)C)[C@@H](/C=C/5\[C@H](COC5=O)O)O)O
InChI InChI=1S/C30H46O8/c1-18-7-9-20(26(2,3)24(18)22(31)15-21-23(32)17-35-25(21)33)10-8-19-11-12-30(36-16-19)28(6)13-14-29(34,38-30)27(4,5)37-28/h15,19-20,22-24,31-32,34H,1,7-14,16-17H2,2-6H3/b21-15+/t19-,20+,22-,23+,24-,28+,29+,30+/m1/s1
InChI Key QDAOKJJJYMWRBM-JUFVYHBJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H46O8
Molecular Weight 534.70 g/mol
Exact Mass 534.31926842 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3E,4R)-4-hydroxy-3-[(2R)-2-hydroxy-2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9218 92.18%
Caco-2 - 0.7573 75.73%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8126 81.26%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.8759 87.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6018 60.18%
P-glycoprotein inhibitior + 0.6365 63.65%
P-glycoprotein substrate + 0.5582 55.82%
CYP3A4 substrate + 0.6931 69.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8741 87.41%
CYP3A4 inhibition - 0.8638 86.38%
CYP2C9 inhibition - 0.8696 86.96%
CYP2C19 inhibition - 0.8719 87.19%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9060 90.60%
CYP2C8 inhibition + 0.6629 66.29%
CYP inhibitory promiscuity - 0.9604 96.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5251 52.51%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9282 92.82%
Skin irritation + 0.5471 54.71%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4290 42.90%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5932 59.32%
skin sensitisation - 0.8552 85.52%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.5593 55.93%
Acute Oral Toxicity (c) I 0.4408 44.08%
Estrogen receptor binding + 0.6805 68.05%
Androgen receptor binding + 0.6606 66.06%
Thyroid receptor binding + 0.5459 54.59%
Glucocorticoid receptor binding + 0.7233 72.33%
Aromatase binding + 0.6968 69.68%
PPAR gamma + 0.5536 55.36%
Honey bee toxicity - 0.7712 77.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9838 98.38%

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 98.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.58% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.41% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.48% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 88.30% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.88% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.49% 100.00%
CHEMBL2039 P27338 Monoamine oxidase B 84.57% 92.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.43% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.21% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.21% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 82.54% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.07% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.96% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.86% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.74% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.53% 97.25%
CHEMBL5028 O14672 ADAM10 81.32% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.26% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.16% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.86% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.01% 95.89%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162961946
LOTUS LTS0186125
wikiData Q105218696