Diincarvilone C

Details

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Internal ID e5e02e22-0d7f-4e84-b23e-c0ad10708676
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
IUPAC Name (1R,4R,5S,10aR)-1-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-1,4-bis(hydroxymethyl)-5,10a-dimethyl-3,4,5,6,7,10-hexahydro-2H-anthracen-9-one
SMILES (Canonical) CC1CCC=C2C1(CC(=CC2=O)C3(CCC(C4=C3C(=O)C5=CCCC(C5(C4)C)C)CO)CO)C
SMILES (Isomeric) C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CC[C@H](C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)CO)CO)C
InChI InChI=1S/C30H40O4/c1-18-7-5-9-23-25(33)13-21(14-28(18,23)3)30(17-32)12-11-20(16-31)22-15-29(4)19(2)8-6-10-24(29)27(34)26(22)30/h9-10,13,18-20,31-32H,5-8,11-12,14-17H2,1-4H3/t18-,19-,20-,28+,29+,30+/m0/s1
InChI Key NEXXXJDVSHXFRB-GFHXGSRDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H40O4
Molecular Weight 464.60 g/mol
Exact Mass 464.29265975 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.26
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEMBL2062968

2D Structure

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2D Structure of Diincarvilone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 + 0.5251 52.51%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8904 89.04%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8836 88.36%
OATP1B3 inhibitior + 0.8550 85.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6076 60.76%
BSEP inhibitior + 0.9785 97.85%
P-glycoprotein inhibitior - 0.4469 44.69%
P-glycoprotein substrate - 0.5909 59.09%
CYP3A4 substrate + 0.6274 62.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8886 88.86%
CYP3A4 inhibition - 0.6606 66.06%
CYP2C9 inhibition - 0.8225 82.25%
CYP2C19 inhibition - 0.8617 86.17%
CYP2D6 inhibition - 0.8950 89.50%
CYP1A2 inhibition - 0.8166 81.66%
CYP2C8 inhibition - 0.5683 56.83%
CYP inhibitory promiscuity - 0.8159 81.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6727 67.27%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9510 95.10%
Skin irritation - 0.6543 65.43%
Skin corrosion - 0.9685 96.85%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7410 74.10%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6009 60.09%
skin sensitisation - 0.8284 82.84%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4725 47.25%
Acute Oral Toxicity (c) III 0.6765 67.65%
Estrogen receptor binding + 0.7132 71.32%
Androgen receptor binding + 0.6571 65.71%
Thyroid receptor binding + 0.5805 58.05%
Glucocorticoid receptor binding + 0.8136 81.36%
Aromatase binding + 0.7317 73.17%
PPAR gamma - 0.5081 50.81%
Honey bee toxicity - 0.9086 90.86%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9961 99.61%

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
CHEMBL4072 P07858 Cathepsin B 97.91% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.88% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.77% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.49% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.70% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.54% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.56% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.34% 89.00%
CHEMBL1871 P10275 Androgen Receptor 84.48% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 82.76% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 81.98% 97.79%

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.
Incarvillea diffusa

Cross-Links

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PubChem 70696899
LOTUS LTS0154542
wikiData Q105178272