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Chivosazole B

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 cf0d502a-e2d3-4c8f-b4c0-97e418bd36ba
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
SMILES (Canonical) CC1C=CC=CC=CC(CC(C(C2=NC(=CO2)C=CC=CC(C(C=C(C=CC=CC=CC(=O)OC1C(C)C(CC(C)O)O)C)C)OC3C(C(C(C(O3)C)O)OC)OC)C)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2/C=C\C=C\C3=COC(=N3)C(C(CC(/C=C/C=C/C=C\C(C(OC(=O)/C=C\C=C\C=C/C(=C/C2C)/C)C(C)C(CC(C)O)O)C)O)O)C)OC)OC)O
InChI InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1
InChI Key FWDYAUGDLMQNBQ-XZXGPIRGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H69NO12
Molecular Weight 852.10 g/mol
Exact Mass 851.48197664 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.23
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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CHEBI:80058
Q27149209
(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

2D Structure

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2D Structure of Chivosazole B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9015 90.15%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Plasma membrane 0.4960 49.60%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.8201 82.01%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9840 98.40%
P-glycoprotein inhibitior + 0.7576 75.76%
P-glycoprotein substrate + 0.7366 73.66%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8865 88.65%
CYP3A4 inhibition - 0.9202 92.02%
CYP2C9 inhibition - 0.9168 91.68%
CYP2C19 inhibition - 0.8683 86.83%
CYP2D6 inhibition - 0.9141 91.41%
CYP1A2 inhibition - 0.7763 77.63%
CYP2C8 inhibition + 0.6813 68.13%
CYP inhibitory promiscuity - 0.8438 84.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5155 51.55%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7990 79.90%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5574 55.74%
skin sensitisation - 0.8173 81.73%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8923 89.23%
Acute Oral Toxicity (c) III 0.5147 51.47%
Estrogen receptor binding + 0.7726 77.26%
Androgen receptor binding + 0.6081 60.81%
Thyroid receptor binding + 0.5948 59.48%
Glucocorticoid receptor binding + 0.7080 70.80%
Aromatase binding - 0.5296 52.96%
PPAR gamma + 0.7443 74.43%
Honey bee toxicity - 0.6046 60.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.6421 64.21%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.12% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.44% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.72% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.81% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.67% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.02% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.15% 93.10%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.08% 97.36%
CHEMBL230 P35354 Cyclooxygenase-2 89.94% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.82% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.76% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.76% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.66% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.64% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.67% 90.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.55% 91.38%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.19% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 81.95% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.52% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.37% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.60% 91.07%

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 10795654
LOTUS LTS0127359
wikiData Q27149209