PlantaeDB Logo
Login Sign-up

(1R,2S,9Z,11S,18R)-11-hydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dienyl]-10,14-dimethyl-6-methylidene-3,21-dioxabicyclo[16.2.1]henicos-9-ene-4,13,16-trione

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 5de77217-5456-4372-881a-cc66879c2ec1
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,2S,9Z,11S,18R)-11-hydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dienyl]-10,14-dimethyl-6-methylidene-3,21-dioxabicyclo[16.2.1]henicos-9-ene-4,13,16-trione
SMILES (Canonical) CCCCC(=C)C(C(=CC=CC1C2CCC(O2)CC(=O)CC(C(=O)CC(C(=CCCC(=C)CC(=O)O1)C)O)C)C)O
SMILES (Isomeric) CCCCC(=C)[C@@H](/C(=C/C=C/[C@H]1[C@H]2CC[C@@H](O2)CC(=O)CC(C(=O)C[C@@H](/C(=C\CCC(=C)CC(=O)O1)/C)O)C)/C)O
InChI InChI=1S/C34H50O7/c1-7-8-12-24(4)34(39)25(5)14-10-15-31-32-17-16-28(40-32)20-27(35)19-26(6)30(37)21-29(36)23(3)13-9-11-22(2)18-33(38)41-31/h10,13-15,26,28-29,31-32,34,36,39H,2,4,7-9,11-12,16-21H2,1,3,5-6H3/b15-10+,23-13-,25-14+/t26?,28-,29+,31+,32-,34+/m1/s1
InChI Key BJKVTFDJZUKVOD-DJFFXAFJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H50O7
Molecular Weight 570.80 g/mol
Exact Mass 570.35565393 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.05
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2S,9Z,11S,18R)-11-hydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dienyl]-10,14-dimethyl-6-methylidene-3,21-dioxabicyclo[16.2.1]henicos-9-ene-4,13,16-trione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9547 95.47%
Caco-2 - 0.7999 79.99%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6544 65.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8248 82.48%
OATP1B3 inhibitior + 0.8846 88.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9626 96.26%
P-glycoprotein inhibitior + 0.8197 81.97%
P-glycoprotein substrate + 0.6911 69.11%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition + 0.6718 67.18%
CYP2C9 inhibition - 0.8317 83.17%
CYP2C19 inhibition - 0.6211 62.11%
CYP2D6 inhibition - 0.9264 92.64%
CYP1A2 inhibition - 0.7546 75.46%
CYP2C8 inhibition + 0.6969 69.69%
CYP inhibitory promiscuity - 0.9564 95.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5475 54.75%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9301 93.01%
Skin irritation + 0.5378 53.78%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7886 78.86%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8746 87.46%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6458 64.58%
Acute Oral Toxicity (c) II 0.4275 42.75%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding - 0.4856 48.56%
Thyroid receptor binding - 0.5592 55.92%
Glucocorticoid receptor binding + 0.7273 72.73%
Aromatase binding + 0.5790 57.90%
PPAR gamma + 0.6003 60.03%
Honey bee toxicity - 0.7727 77.27%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9893 98.93%

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
CHEMBL2581 P07339 Cathepsin D 96.21% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.25% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.91% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.62% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.60% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 93.08% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.41% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.28% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.21% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.71% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.87% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.93% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.65% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.04% 100.00%
CHEMBL4072 P07858 Cathepsin B 84.65% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.50% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.20% 92.94%
CHEMBL1871 P10275 Androgen Receptor 82.49% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.47% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.92% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.69% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.24% 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 100993431
LOTUS LTS0138517
wikiData Q104937147