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Swinholide 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 04dd4734-cc71-4c9d-94ba-476fa8c553fc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,3R,5E,7Z,11R,12S,13R,15R,16R,17S,19S,23R,25R,27E,29Z,33R,34R,35R,37S,38R,39S,41R)-3,13,15,17,25,35,37-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
SMILES (Canonical) CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)O)C)O)O)C)O)OC
SMILES (Isomeric) C[C@@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@H]2[C@H]([C@@H](C[C@H]([C@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@@H](C/C=C(/C=C\C(=O)O[C@H]([C@@H]([C@@H](C[C@@H]([C@H]([C@H](C[C@H]4CC=C[C@@H](O4)C[C@@H](C/C=C(/C=C\C(=O)O2)\C)O)OC)C)O)O)C)[C@H](C)[C@H]([C@H](C)CC[C@@H]5C[C@@H](C[C@H](O5)C)OC)O)\C)O)O)C)O)O)C)O)OC
InChI InChI=1S/C77H130O20/c1-44-22-28-56(78)36-58-18-16-20-60(94-58)40-66(80)50(7)67(81)42-69(83)52(9)76(54(11)74(87)46(3)26-30-62-38-64(89-13)34-48(5)92-62)96-72(85)32-24-45(2)23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)51(8)68(82)43-70(84)53(10)77(97-73(86)33-25-44)55(12)75(88)47(4)27-31-63-39-65(90-14)35-49(6)93-63/h16-19,22-25,32-33,46-71,74-84,87-88H,20-21,26-31,34-43H2,1-15H3/b32-24-,33-25-,44-22+,45-23+/t46-,47+,48+,49+,50-,51+,52-,53+,54-,55+,56+,57+,58-,59+,60-,61+,62-,63+,64+,65+,66-,67+,68-,69+,70+,71-,74-,75-,76+,77+/m0/s1
InChI Key DLBZSGSOXDFVJT-FQXAAUOZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C77H130O20
Molecular Weight 1375.80 g/mol
Exact Mass 1374.91554653 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 10.00
Atomic LogP (AlogP) 9.45
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Swinholide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7975 79.75%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 0.7313 73.13%
OATP1B1 inhibitior + 0.8306 83.06%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9775 97.75%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.7183 71.83%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8848 88.48%
CYP3A4 inhibition - 0.6493 64.93%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.8806 88.06%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition + 0.5747 57.47%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7080 70.80%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.6471 64.71%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6283 62.83%
Human Ether-a-go-go-Related Gene inhibition + 0.7700 77.00%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6142 61.42%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6954 69.54%
Acute Oral Toxicity (c) I 0.3158 31.58%
Estrogen receptor binding + 0.7779 77.79%
Androgen receptor binding + 0.7065 70.65%
Thyroid receptor binding + 0.6762 67.62%
Glucocorticoid receptor binding + 0.8015 80.15%
Aromatase binding + 0.5590 55.90%
PPAR gamma + 0.8207 82.07%
Honey bee toxicity - 0.7334 73.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9575 95.75%

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 94.02% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.91% 94.73%
CHEMBL2581 P07339 Cathepsin D 93.74% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.59% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.59% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.58% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.40% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.18% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.79% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL4208 P20618 Proteasome component C5 82.71% 90.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.29% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 80.69% 97.79%

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 162819765
LOTUS LTS0273610
wikiData Q104984094