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Caniferolide D

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 7a6b229f-6dfb-4265-a1ef-15c6aa372f62
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,3S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,21S,22R,24R,28R,31R,34R,35R,36S)-3,5,7,11,22,24,28,34,35-nonahydroxy-15,21,31-trimethyl-18,33-dioxo-36-sulfooxy-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]nonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
SMILES (Canonical) CCC(C(C)C(C(C)C(C(C)C1C(C2C(O2)C(CCCC(CC(CC(CC3CC(C(C(O3)(C(=O)CC(CCC(CCCC(CC(C(C=CC(=O)O1)C)O)O)O)C)O)O)OS(=O)(=O)O)O)O)O)O)C)O)O)OC4CC(C(C(O4)C)OC5CCC(C(O5)C)OC(=O)C(C)C(C6=CC7=C(C=C6)C(=O)C(=CC7=O)C)O)(C)O
SMILES (Isomeric) CC[C@@H]([C@H](C)[C@@H]([C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H]([C@H]2[C@@H](O2)[C@H](CCC[C@H](C[C@H](C[C@@H](C[C@@H]3C[C@@H]([C@H]([C@@](O3)(C(=O)C[C@@H](CC[C@@H](CCC[C@H](C[C@H]([C@H](C=CC(=O)O1)C)O)O)O)C)O)O)OS(=O)(=O)O)O)O)O)O)C)O)O)O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)O[C@H]5CC[C@@H]([C@H](O5)C)OC(=O)[C@H](C)[C@@H](C6=CC7=C(C=C6)C(=O)C(=CC7=O)C)O)(C)O
InChI InChI=1S/C77H122O30S/c1-13-59(101-65-36-76(12,94)74(46(11)100-65)104-64-27-25-60(45(10)99-64)102-75(93)43(8)69(91)47-22-24-54-55(30-47)58(85)29-39(4)66(54)88)40(5)67(89)41(6)68(90)42(7)70-44(9)71-72(105-71)56(83)19-15-18-49(79)31-51(81)32-52(82)33-53-35-61(107-108(96,97)98)73(92)77(95,106-53)62(86)28-37(2)20-23-48(78)16-14-17-50(80)34-57(84)38(3)21-26-63(87)103-70/h21-22,24,26,29-30,37-38,40-46,48-53,56-57,59-61,64-65,67-74,78-84,89-92,94-95H,13-20,23,25,27-28,31-36H2,1-12H3,(H,96,97,98)/t37-,38+,40+,41-,42+,43-,44-,45-,46+,48-,49-,50-,51-,52+,53-,56+,57-,59+,60+,61+,64+,65+,67+,68+,69+,70-,71+,72+,73-,74-,76-,77+/m1/s1
InChI Key BFYARFYTCCRZLB-KSEYOIBNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C77H122O30S
Molecular Weight 1559.80 g/mol
Exact Mass 1558.77416364 g/mol
Topological Polar Surface Area (TPSA) 497.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 29
H-Bond Donor 14
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Caniferolide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8961 89.61%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4442 44.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8044 80.44%
OATP1B3 inhibitior + 0.9181 91.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9566 95.66%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8596 85.96%
CYP3A4 substrate + 0.7563 75.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.5910 59.10%
CYP2C9 inhibition - 0.7326 73.26%
CYP2C19 inhibition - 0.6829 68.29%
CYP2D6 inhibition - 0.8564 85.64%
CYP1A2 inhibition - 0.6979 69.79%
CYP2C8 inhibition + 0.8572 85.72%
CYP inhibitory promiscuity - 0.8566 85.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6174 61.74%
Eye corrosion - 0.9776 97.76%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7415 74.15%
Skin corrosion - 0.8990 89.90%
Ames mutagenesis - 0.5819 58.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7654 76.54%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8089 80.89%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7936 79.36%
Acute Oral Toxicity (c) III 0.5564 55.64%
Estrogen receptor binding + 0.7170 71.70%
Androgen receptor binding + 0.7606 76.06%
Thyroid receptor binding + 0.6875 68.75%
Glucocorticoid receptor binding + 0.8195 81.95%
Aromatase binding + 0.6954 69.54%
PPAR gamma + 0.8385 83.85%
Honey bee toxicity - 0.6075 60.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.62% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.26% 96.38%
CHEMBL2581 P07339 Cathepsin D 98.95% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.78% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.02% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.86% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.76% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.66% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 94.99% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.67% 93.03%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 93.60% 95.52%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.52% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.09% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.48% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.37% 92.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.25% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.10% 91.07%
CHEMBL4208 P20618 Proteasome component C5 90.02% 90.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.03% 96.61%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.34% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.89% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.86% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.61% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.61% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 87.07% 94.73%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.98% 96.67%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.69% 85.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.54% 99.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.45% 89.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.95% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.16% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.15% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.85% 91.19%
CHEMBL2535 P11166 Glucose transporter 82.80% 98.75%
CHEMBL5028 O14672 ADAM10 82.64% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.54% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.32% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 82.17% 97.79%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.05% 92.68%
CHEMBL5255 O00206 Toll-like receptor 4 82.03% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.76% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.36% 95.00%
CHEMBL240 Q12809 HERG 81.28% 89.76%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.02% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.88% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 146682267
LOTUS LTS0184633
wikiData Q104935041