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[(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1'-acetyloxy-13'-(4-acetyloxyphenoxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-11'-yl] acetate

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

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Internal ID 6e8a060e-9aea-439b-952a-4a57905d1060
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1'-acetyloxy-13'-(4-acetyloxyphenoxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-11'-yl] acetate
SMILES (Canonical) CC1CC2(C(C1OC3=CC=C(C=C3)OC(=O)C)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C
SMILES (Isomeric) C[C@H]1C[C@]2([C@H]([C@H]1OC3=CC=C(C=C3)OC(=O)C)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C
InChI InChI=1S/C32H40O9/c1-17-14-25-24(30(25,6)7)12-13-31(16-37-31)29(39-20(4)34)26-27(18(2)15-32(26,28(17)36)41-21(5)35)40-23-10-8-22(9-11-23)38-19(3)33/h8-11,14,18,24-27,29H,12-13,15-16H2,1-7H3/b17-14+/t18-,24-,25+,26+,27-,29-,31+,32+/m0/s1
InChI Key KUFPLWNOBLGQAX-SHZGQSBMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O9
Molecular Weight 568.70 g/mol
Exact Mass 568.26723285 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.60
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1'-acetyloxy-13'-(4-acetyloxyphenoxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-11'-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 - 0.7052 70.52%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8009 80.09%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9619 96.19%
P-glycoprotein inhibitior + 0.9258 92.58%
P-glycoprotein substrate - 0.5796 57.96%
CYP3A4 substrate + 0.7221 72.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.7380 73.80%
CYP2C9 inhibition - 0.6035 60.35%
CYP2C19 inhibition - 0.5889 58.89%
CYP2D6 inhibition - 0.9189 91.89%
CYP1A2 inhibition + 0.6411 64.11%
CYP2C8 inhibition + 0.6324 63.24%
CYP inhibitory promiscuity - 0.8022 80.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5637 56.37%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9085 90.85%
Skin irritation - 0.6782 67.82%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4224 42.24%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5213 52.13%
skin sensitisation - 0.7311 73.11%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.6930 69.30%
Acute Oral Toxicity (c) III 0.4051 40.51%
Estrogen receptor binding + 0.8440 84.40%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.6554 65.54%
Glucocorticoid receptor binding + 0.8211 82.11%
Aromatase binding + 0.7068 70.68%
PPAR gamma + 0.7239 72.39%
Honey bee toxicity - 0.6610 66.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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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 97.27% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.30% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.61% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.53% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.22% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.36% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.11% 95.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.03% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.92% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.44% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.25% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.53% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.66% 100.00%
CHEMBL4208 P20618 Proteasome component C5 84.80% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.73% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.94% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.85% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.33% 97.28%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.29% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 81.76% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.76% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.30% 92.62%

Plants that contains it

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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.
Macaranga tanarius

Cross-Links

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PubChem 162918650
LOTUS LTS0275859
wikiData Q105146122