Sclareoloxide(Cis-B/C)

Details

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Internal ID 0cefc60b-cf4e-4621-a0a7-83721266900f
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
SMILES (Canonical) CC1=CCC2C3(CCCC(C3CCC2(O1)C)(C)C)C
SMILES (Isomeric) CC1=CCC2C3(CCCC(C3CCC2(O1)C)(C)C)C
InChI InChI=1S/C18H30O/c1-13-7-8-15-17(4)11-6-10-16(2,3)14(17)9-12-18(15,5)19-13/h7,14-15H,6,8-12H2,1-5H3
InChI Key LAEIZWJAQRGPDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H30O
Molecular Weight 262.40 g/mol
Exact Mass 262.229665576 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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SCHEMBL13083815
LAEIZWJAQRGPDA-UHFFFAOYSA-N
14,15-di-nor-8,13-Epoxylabd-12-ene (sclareol oxide)
3,4a,7,7,10a-Pentamethyl-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromene #

2D Structure

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2D Structure of Sclareoloxide(Cis-B/C)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.8683 86.83%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.3578 35.78%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.9060 90.60%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6524 65.24%
P-glycoprotein inhibitior - 0.8525 85.25%
P-glycoprotein substrate - 0.9446 94.46%
CYP3A4 substrate + 0.5522 55.22%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.7079 70.79%
CYP3A4 inhibition - 0.8724 87.24%
CYP2C9 inhibition - 0.7026 70.26%
CYP2C19 inhibition + 0.5536 55.36%
CYP2D6 inhibition - 0.9358 93.58%
CYP1A2 inhibition - 0.6120 61.20%
CYP2C8 inhibition - 0.6567 65.67%
CYP inhibitory promiscuity - 0.7805 78.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6065 60.65%
Eye corrosion - 0.9418 94.18%
Eye irritation - 0.7368 73.68%
Skin irritation - 0.6088 60.88%
Skin corrosion - 0.9594 95.94%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6458 64.58%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation + 0.7070 70.70%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.5826 58.26%
Acute Oral Toxicity (c) III 0.8047 80.47%
Estrogen receptor binding + 0.5649 56.49%
Androgen receptor binding - 0.5980 59.80%
Thyroid receptor binding + 0.5677 56.77%
Glucocorticoid receptor binding - 0.5169 51.69%
Aromatase binding - 0.5444 54.44%
PPAR gamma - 0.5669 56.69%
Honey bee toxicity - 0.9197 91.97%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9287 92.87%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.72% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.55% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.31% 97.09%
CHEMBL1871 P10275 Androgen Receptor 85.98% 96.43%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.16% 93.99%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.63% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.12% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.02% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.62% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 80.19% 90.17%

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.
Picea abies

Cross-Links

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PubChem 530432
LOTUS LTS0107264
wikiData Q105148600