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Garcihombronane 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 e8a8d2c9-5cce-4735-b8e0-ba3a3ee8c51f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name methyl (E,4R,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H50O5/c1-19(26(34)36-8)17-21(32)18-20(2)28(5)13-11-22-23-9-10-24-27(3,4)25(33)12-14-30(24,7)31(23,35)16-15-29(22,28)6/h11,17,20-21,23-25,32-33,35H,9-10,12-16,18H2,1-8H3/b19-17+/t20-,21+,23+,24+,25-,28+,29-,30+,31-/m1/s1
InChI Key CIVHEWNEBOOQEN-DIBHTQSVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O5
Molecular Weight 502.70 g/mol
Exact Mass 502.36582469 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.57
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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methyl (E,4R,6R)-6-((3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta(a)phenanthren-17-yl)-4-hydroxy-2-methylhept-2-enoate
methyl (E,4R,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoate
RefChem:142633
313947-63-6
CHEMBL512141

2D Structure

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2D Structure of Garcihombronane B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 - 0.6666 66.66%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8542 85.42%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior - 0.4615 46.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8457 84.57%
P-glycoprotein inhibitior - 0.4507 45.07%
P-glycoprotein substrate + 0.5746 57.46%
CYP3A4 substrate + 0.6876 68.76%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.8885 88.85%
CYP3A4 inhibition - 0.8324 83.24%
CYP2C9 inhibition - 0.7657 76.57%
CYP2C19 inhibition - 0.8931 89.31%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition + 0.5851 58.51%
CYP inhibitory promiscuity - 0.7900 79.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6934 69.34%
Eye corrosion - 0.9951 99.51%
Eye irritation - 0.9439 94.39%
Skin irritation + 0.6009 60.09%
Skin corrosion - 0.9649 96.49%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7591 75.91%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6093 60.93%
skin sensitisation - 0.7418 74.18%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8091 80.91%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.7125 71.25%
Androgen receptor binding + 0.6913 69.13%
Thyroid receptor binding + 0.6645 66.45%
Glucocorticoid receptor binding + 0.7059 70.59%
Aromatase binding + 0.7440 74.40%
PPAR gamma + 0.5606 56.06%
Honey bee toxicity - 0.6781 67.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9944 99.44%

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 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.67% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.51% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.51% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.21% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.85% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.02% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.66% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.45% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.59% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.57% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.27% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.77% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.11% 96.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.77% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.63% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.27% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.19% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.45% 93.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.38% 95.58%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.05% 97.21%

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.
Garcinia celebica

Cross-Links

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PubChem 44559190
NPASS NPC218107
LOTUS LTS0196521
wikiData Q104960472