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Bugbanoside F

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 b293abdb-7507-4573-b9e2-b7839e0369fd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (2S,3R,4S,5S)-2-[[(2R,3S,7R,9S,12R,14S,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)O)C)O2)C(C)(C)O
SMILES (Isomeric) C[C@@H]1C[C@@H]2[C@H](OC3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)C)O2)C(C)(C)O
InChI InChI=1S/C35H54O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h9,16-19,21-28,36-41H,8,10-15H2,1-7H3/t16-,17+,18-,19+,21-,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35?/m1/s1
InChI Key BMKNOSRJCLLJRG-GXBRNKEOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O10
Molecular Weight 634.80 g/mol
Exact Mass 634.37169792 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bugbanoside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9086 90.86%
Caco-2 - 0.8298 82.98%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7561 75.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7968 79.68%
P-glycoprotein inhibitior + 0.6813 68.13%
P-glycoprotein substrate + 0.6572 65.72%
CYP3A4 substrate + 0.7282 72.82%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.9114 91.14%
CYP2C9 inhibition - 0.7310 73.10%
CYP2C19 inhibition - 0.8711 87.11%
CYP2D6 inhibition - 0.9164 91.64%
CYP1A2 inhibition - 0.8315 83.15%
CYP2C8 inhibition + 0.7785 77.85%
CYP inhibitory promiscuity - 0.9044 90.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5437 54.37%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.5784 57.84%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6438 64.38%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5840 58.40%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) III 0.4721 47.21%
Estrogen receptor binding - 0.5158 51.58%
Androgen receptor binding + 0.7681 76.81%
Thyroid receptor binding - 0.5305 53.05%
Glucocorticoid receptor binding + 0.5762 57.62%
Aromatase binding + 0.6490 64.90%
PPAR gamma + 0.6492 64.92%
Honey bee toxicity - 0.6953 69.53%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9740 97.40%

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 98.47% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.88% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.78% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.69% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.57% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.71% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.46% 92.94%
CHEMBL1871 P10275 Androgen Receptor 86.15% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.41% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.23% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.81% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.68% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.43% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.19% 94.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.99% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.51% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.34% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.32% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.27% 93.04%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.74% 96.61%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.41% 97.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.35% 94.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.12% 92.88%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.10% 97.21%
CHEMBL259 P32245 Melanocortin receptor 4 80.61% 95.38%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.46% 88.84%

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.
Actaea cimicifuga
Actaea dahurica
Actaea simplex

Cross-Links

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PubChem 101096469
NPASS NPC179265
LOTUS LTS0204400
wikiData Q104938426