(+)-Kallolide B

Details

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Internal ID aa70ff81-af63-4a02-bd59-bb9f963d895b
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (2R,3R,9R)-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
SMILES (Canonical) CC1=C2CC(CCC3=CC(C(C(=C1)O2)C(=C)C)OC3=O)C(=C)C
SMILES (Isomeric) CC1=C2C[C@@H](CCC3=C[C@H]([C@H](C(=C1)O2)C(=C)C)OC3=O)C(=C)C
InChI InChI=1S/C20H24O3/c1-11(2)14-6-7-15-10-18(23-20(15)21)19(12(3)4)17-8-13(5)16(9-14)22-17/h8,10,14,18-19H,1,3,6-7,9H2,2,4-5H3/t14-,18-,19+/m1/s1
InChI Key OZJOSKPBVCKFPC-ZMYBRWDISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H24O3
Molecular Weight 312.40 g/mol
Exact Mass 312.17254462 g/mol
Topological Polar Surface Area (TPSA) 39.40 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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SCHEMBL6619109
OZJOSKPBVCKFPC-ZMYBRWDISA-N

2D Structure

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2D Structure of (+)-Kallolide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.6451 64.51%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8992 89.92%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8431 84.31%
P-glycoprotein inhibitior - 0.6650 66.50%
P-glycoprotein substrate - 0.7658 76.58%
CYP3A4 substrate + 0.5826 58.26%
CYP2C9 substrate + 0.6140 61.40%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.7819 78.19%
CYP2C9 inhibition - 0.7826 78.26%
CYP2C19 inhibition - 0.6423 64.23%
CYP2D6 inhibition - 0.8926 89.26%
CYP1A2 inhibition + 0.7512 75.12%
CYP2C8 inhibition - 0.7339 73.39%
CYP inhibitory promiscuity - 0.7732 77.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5562 55.62%
Eye corrosion - 0.9248 92.48%
Eye irritation - 0.9400 94.00%
Skin irritation - 0.6515 65.15%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3842 38.42%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5584 55.84%
skin sensitisation - 0.6261 62.61%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5281 52.81%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6325 63.25%
Acute Oral Toxicity (c) III 0.5202 52.02%
Estrogen receptor binding + 0.5398 53.98%
Androgen receptor binding + 0.5229 52.29%
Thyroid receptor binding - 0.5405 54.05%
Glucocorticoid receptor binding + 0.6480 64.80%
Aromatase binding - 0.6803 68.03%
PPAR gamma + 0.6065 60.65%
Honey bee toxicity - 0.8617 86.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9752 97.52%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.77% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.56% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.25% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.80% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.68% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.75% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.20% 93.04%
CHEMBL217 P14416 Dopamine D2 receptor 83.97% 95.62%
CHEMBL3401 O75469 Pregnane X receptor 83.86% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.26% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.87% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 95.89%

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.
Cratoxylum cochinchinense
Trachelospermum jasminoides

Cross-Links

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PubChem 15760798
NPASS NPC289343
LOTUS LTS0199312
wikiData Q105203873