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(8R,15bS,16S)-8,14-Dihydro-4,11,15,16-tetrahydroxy-6,9-dimethyl-7H-8beta,15bbeta-methano-1H,3H,12H-benzo[de]cyclohepta[1,2-g

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 aa1e2f61-6b5a-4491-90e7-5680e5455e13
Taxonomy Benzenoids > Dibenzocycloheptenes
IUPAC Name 3,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2,4(26),8,10,12,16(25),17,19-octaene-7,15,21-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H18O9/c1-7-3-10(27)15-14-9(5-34-24(15)32)21(29)20-17(12(7)14)18-22(30)13-8(2)4-11(28)16-19(13)26(20,23(18)31)6-35-25(16)33/h3-4,18,23,27-29,31H,5-6H2,1-2H3
InChI Key GGZMDZYQIKVYHO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H18O9
Molecular Weight 474.40 g/mol
Exact Mass 474.09508215 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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Bacillosporin B
(8R,15bS,16S)-8,14-Dihydro-4,11,15,16-tetrahydroxy-6,9-dimethyl-7H-8beta,15bbeta-methano-1H,3H,12H-benzo[de]cyclohepta[1,2-g
AKOS040734389
3,9,19,24-Tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2,4(26),8,10,12,16(25),17,19-octaene-7,15,21-trione

2D Structure

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2D Structure of (8R,15bS,16S)-8,14-Dihydro-4,11,15,16-tetrahydroxy-6,9-dimethyl-7H-8beta,15bbeta-methano-1H,3H,12H-benzo[de]cyclohepta[1,2-g

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9039 90.39%
Caco-2 - 0.6846 68.46%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.9161 91.61%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.4916 49.16%
P-glycoprotein inhibitior - 0.6200 62.00%
P-glycoprotein substrate - 0.6547 65.47%
CYP3A4 substrate + 0.6152 61.52%
CYP2C9 substrate + 0.5926 59.26%
CYP2D6 substrate - 0.8618 86.18%
CYP3A4 inhibition - 0.9051 90.51%
CYP2C9 inhibition - 0.5211 52.11%
CYP2C19 inhibition - 0.5711 57.11%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.8334 83.34%
CYP2C8 inhibition + 0.5411 54.11%
CYP inhibitory promiscuity - 0.8865 88.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.6126 61.26%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.5847 58.47%
Skin irritation - 0.7842 78.42%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3666 36.66%
Micronuclear + 0.7274 72.74%
Hepatotoxicity + 0.6626 66.26%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6460 64.60%
Acute Oral Toxicity (c) II 0.3312 33.12%
Estrogen receptor binding + 0.8226 82.26%
Androgen receptor binding + 0.7002 70.02%
Thyroid receptor binding - 0.6565 65.65%
Glucocorticoid receptor binding + 0.8162 81.62%
Aromatase binding + 0.7116 71.16%
PPAR gamma + 0.6198 61.98%
Honey bee toxicity - 0.8287 82.87%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9504 95.04%

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 99.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.12% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.06% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.80% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.41% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.50% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.86% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.79% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.65% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.87% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.85% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.78% 97.09%
CHEMBL2535 P11166 Glucose transporter 83.36% 98.75%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.74% 93.65%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.42% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 82.05% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.08% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.99% 85.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.25% 96.09%

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 146115909
LOTUS LTS0061851
wikiData Q105008386