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Sambucinol

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 220599fe-7cc6-4daf-bbe1-9593af23e18f
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1R,6R,7R,9S,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-9-ol
SMILES (Canonical) CC1=CC23C(CC1)(C4(CC(C(C4(O2)CO)O3)O)C)C
SMILES (Isomeric) CC1=C[C@]23[C@](CC1)([C@]4(C[C@@H]([C@H]([C@]4(O2)CO)O3)O)C)C
InChI InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1
InChI Key GFLMBFRNOPTZDK-CMBQYIQPSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O4
Molecular Weight 266.33 g/mol
Exact Mass 266.15180918 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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90044-33-0
VYS174Q62V
(1R,6R,7R,9S,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-9-ol
Trichothec-9-ene-3,13-diol, 11,12-epoxy-, (3beta,11beta,12R)-
DTXSID30891842
(1R,6R,7R,9S,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo(8.2.1.01,6.07,11)tridec-2-en-9-ol
RefChem:181088
DTXCID101031263
UNII-VYS174Q62V
NSC614492
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Sambucinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9316 93.16%
Caco-2 + 0.7118 71.18%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6044 60.44%
OATP2B1 inhibitior - 0.8520 85.20%
OATP1B1 inhibitior + 0.8766 87.66%
OATP1B3 inhibitior + 0.9708 97.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.6857 68.57%
P-glycoprotein inhibitior - 0.9332 93.32%
P-glycoprotein substrate - 0.7684 76.84%
CYP3A4 substrate + 0.5776 57.76%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.7623 76.23%
CYP3A4 inhibition - 0.8276 82.76%
CYP2C9 inhibition - 0.9217 92.17%
CYP2C19 inhibition - 0.9283 92.83%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.8390 83.90%
CYP2C8 inhibition - 0.8027 80.27%
CYP inhibitory promiscuity - 0.9057 90.57%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4730 47.30%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9353 93.53%
Skin irritation + 0.6156 61.56%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7534 75.34%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5211 52.11%
skin sensitisation - 0.9002 90.02%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6558 65.58%
Acute Oral Toxicity (c) I 0.4887 48.87%
Estrogen receptor binding - 0.6801 68.01%
Androgen receptor binding + 0.7482 74.82%
Thyroid receptor binding + 0.5526 55.26%
Glucocorticoid receptor binding - 0.6075 60.75%
Aromatase binding + 0.5498 54.98%
PPAR gamma - 0.5766 57.66%
Honey bee toxicity - 0.9126 91.26%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9177 91.77%

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 97.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.29% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.58% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.48% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 80.85% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.79% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.32% 97.25%

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 5459101
LOTUS LTS0104186
wikiData Q27292103