Ramonanin B, (rel)-

Details

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Internal ID 6a32b3b1-5686-4272-a480-9d7fee0076fa
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 2-methoxy-4-[(1R,2'S,3S,5'R,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol
SMILES (Canonical) COC1=C(C=CC(=C1)C2C(=C)C3(CCC4=C(C3)C(OC4C5=CC(=C(C=C5)O)OC)C6=CC(=C(C=C6)O)OC)C(O2)C7=CC(=C(C=C7)O)OC)O
SMILES (Isomeric) COC1=C(C=CC(=C1)[C@H]2C(=C)[C@]3(CCC4=C(C3)[C@H](O[C@H]4C5=CC(=C(C=C5)O)OC)C6=CC(=C(C=C6)O)OC)[C@H](O2)C7=CC(=C(C=C7)O)OC)O
InChI InChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37+,38-,39-,40-/m1/s1
InChI Key GVLSMMAPMUCRRO-RZTCZVRSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H40O10
Molecular Weight 680.70 g/mol
Exact Mass 680.26214747 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 7.89
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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CHEBI:68066
Ramonanin B
CHEMBL1782126
Q27136559

2D Structure

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2D Structure of Ramonanin B, (rel)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9902 99.02%
Caco-2 - 0.8341 83.41%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8057 80.57%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8973 89.73%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9750 97.50%
P-glycoprotein inhibitior + 0.8293 82.93%
P-glycoprotein substrate - 0.8569 85.69%
CYP3A4 substrate + 0.6289 62.89%
CYP2C9 substrate - 0.7846 78.46%
CYP2D6 substrate + 0.4611 46.11%
CYP3A4 inhibition + 0.7321 73.21%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.5376 53.76%
CYP2D6 inhibition - 0.8279 82.79%
CYP1A2 inhibition + 0.5216 52.16%
CYP2C8 inhibition + 0.5108 51.08%
CYP inhibitory promiscuity + 0.8659 86.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Danger 0.4275 42.75%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8692 86.92%
Skin irritation - 0.7744 77.44%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9403 94.03%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8127 81.27%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6114 61.14%
Acute Oral Toxicity (c) III 0.4608 46.08%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding + 0.8110 81.10%
Thyroid receptor binding + 0.7068 70.68%
Glucocorticoid receptor binding + 0.7669 76.69%
Aromatase binding + 0.5818 58.18%
PPAR gamma + 0.7284 72.84%
Honey bee toxicity - 0.7921 79.21%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9967 99.67%

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 99.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL3438 Q05513 Protein kinase C zeta 92.36% 88.48%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.06% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.19% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.43% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.22% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.45% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.64% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.47% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.63% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.96% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.03% 86.33%
CHEMBL2581 P07339 Cathepsin D 80.61% 98.95%

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.
Guaiacum sanctum

Cross-Links

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PubChem 53327876
LOTUS LTS0229212
wikiData Q27136559