Flamvelutpenoid D

Details

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Internal ID 49c891cd-2b27-4864-ab00-cbd6f16a3f23
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 5-hydroxy-2-[(1S,5R)-5-hydroxy-1,2,2-trimethyl-3-oxocyclopentyl]-5-methylcyclohex-2-ene-1,4-dione
SMILES (Canonical) CC1(C(=O)CC(C1(C)C2=CC(=O)C(CC2=O)(C)O)O)C
SMILES (Isomeric) C[C@@]1([C@@H](CC(=O)C1(C)C)O)C2=CC(=O)C(CC2=O)(C)O
InChI InChI=1S/C15H20O5/c1-13(2)10(17)6-12(19)15(13,4)8-5-11(18)14(3,20)7-9(8)16/h5,12,19-20H,6-7H2,1-4H3/t12-,14?,15+/m1/s1
InChI Key QVCAIXDRZPUSFM-ATFAPYMMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O5
Molecular Weight 280.32 g/mol
Exact Mass 280.13107373 g/mol
Topological Polar Surface Area (TPSA) 91.70 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Flamvelutpenoid D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 + 0.8111 81.11%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7548 75.48%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.9372 93.72%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6484 64.84%
P-glycoprotein inhibitior - 0.9507 95.07%
P-glycoprotein substrate - 0.7706 77.06%
CYP3A4 substrate + 0.5331 53.31%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.8536 85.36%
CYP3A4 inhibition - 0.9052 90.52%
CYP2C9 inhibition - 0.8569 85.69%
CYP2C19 inhibition - 0.8374 83.74%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.8948 89.48%
CYP2C8 inhibition - 0.9455 94.55%
CYP inhibitory promiscuity - 0.9293 92.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8228 82.28%
Carcinogenicity (trinary) Non-required 0.5508 55.08%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.8867 88.67%
Skin irritation - 0.5406 54.06%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition - 0.6629 66.29%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5614 56.14%
skin sensitisation + 0.5563 55.63%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.7836 78.36%
Acute Oral Toxicity (c) III 0.4319 43.19%
Estrogen receptor binding + 0.6365 63.65%
Androgen receptor binding + 0.5467 54.67%
Thyroid receptor binding + 0.5569 55.69%
Glucocorticoid receptor binding - 0.4661 46.61%
Aromatase binding - 0.6140 61.40%
PPAR gamma - 0.6684 66.84%
Honey bee toxicity - 0.8763 87.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9573 95.73%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.70% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.82% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 91.70% 83.82%
CHEMBL2581 P07339 Cathepsin D 91.11% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.54% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.47% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.46% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.91% 100.00%

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.
Chrysobalanus icaco

Cross-Links

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PubChem 57327793
LOTUS LTS0159345
wikiData Q104935535