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(1S,2R,3R,15R,28R)-3,7,9,22,24,28-hexahydroxy-11,20-dimethyl-16-oxaheptacyclo[15.11.1.02,15.06,15.08,13.018,23.025,29]nonacosa-6,8(13),9,11,17(29),18(23),19,21,24-nonaene-5,14,26-trione

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 2bf7f11c-7f05-4b14-aef0-1f1078ebcaee
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (1S,2R,3R,15R,28R)-3,7,9,22,24,28-hexahydroxy-11,20-dimethyl-16-oxaheptacyclo[15.11.1.02,15.06,15.08,13.018,23.025,29]nonacosa-6,8(13),9,11,17(29),18(23),19,21,24-nonaene-5,14,26-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H24O10/c1-9-3-11-19(13(31)5-9)26(37)22-16(34)7-15(33)21-23(22)28(11)40-30-24(21)17(35)8-18(36)25(30)27(38)20-12(29(30)39)4-10(2)6-14(20)32/h3-6,15,17,21,24,31-33,35,37-38H,7-8H2,1-2H3/t15-,17-,21-,24+,30-/m1/s1
InChI Key FGOBSKJMUFAKJO-ULLJINMFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H24O10
Molecular Weight 544.50 g/mol
Exact Mass 544.13694696 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,3R,15R,28R)-3,7,9,22,24,28-hexahydroxy-11,20-dimethyl-16-oxaheptacyclo[15.11.1.02,15.06,15.08,13.018,23.025,29]nonacosa-6,8(13),9,11,17(29),18(23),19,21,24-nonaene-5,14,26-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9613 96.13%
Caco-2 - 0.8063 80.63%
Blood Brain Barrier - 0.7379 73.79%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6276 62.76%
OATP2B1 inhibitior + 0.7149 71.49%
OATP1B1 inhibitior + 0.8293 82.93%
OATP1B3 inhibitior + 0.9801 98.01%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6612 66.12%
P-glycoprotein inhibitior - 0.5147 51.47%
P-glycoprotein substrate + 0.5607 56.07%
CYP3A4 substrate + 0.6465 64.65%
CYP2C9 substrate - 0.7951 79.51%
CYP2D6 substrate - 0.8146 81.46%
CYP3A4 inhibition + 0.5070 50.70%
CYP2C9 inhibition + 0.7040 70.40%
CYP2C19 inhibition - 0.5296 52.96%
CYP2D6 inhibition - 0.5538 55.38%
CYP1A2 inhibition + 0.5365 53.65%
CYP2C8 inhibition + 0.5070 50.70%
CYP inhibitory promiscuity - 0.5307 53.07%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5201 52.01%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8504 85.04%
Skin irritation - 0.6688 66.88%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7331 73.31%
Micronuclear + 0.7259 72.59%
Hepatotoxicity - 0.5332 53.32%
skin sensitisation - 0.7213 72.13%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5117 51.17%
Acute Oral Toxicity (c) III 0.3800 38.00%
Estrogen receptor binding + 0.7556 75.56%
Androgen receptor binding + 0.6954 69.54%
Thyroid receptor binding - 0.6356 63.56%
Glucocorticoid receptor binding + 0.7648 76.48%
Aromatase binding + 0.5240 52.40%
PPAR gamma + 0.7192 71.92%
Honey bee toxicity - 0.7256 72.56%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9141 91.41%

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 99.51% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.23% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.86% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.53% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.09% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.95% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.95% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.27% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 89.66% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.89% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.18% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.73% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.19% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.04% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.42% 91.79%
CHEMBL4208 P20618 Proteasome component C5 84.03% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.89% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.63% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.57% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.51% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.44% 100.00%

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 101772745
LOTUS LTS0112886
wikiData Q104397247