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Cespitularin L

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 b3433825-9eec-470a-8b18-f34728b9259e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name (3R,4R,6R,7S,12R,17R)-7,17-dihydroxy-4,16,16-trimethyl-9-methylidene-5-oxatetracyclo[10.3.1.13,15.04,6]heptadec-1(15)-en-2-one
SMILES (Canonical) CC1(C2CCC(=C)CC(C3C(O3)(C4C(C(=C1C4=O)CC2)O)C)O)C
SMILES (Isomeric) C[C@@]12[C@H]3[C@H](C4=C(C3=O)C([C@H](CCC(=C)C[C@@H]([C@H]1O2)O)CC4)(C)C)O
InChI InChI=1S/C20H28O4/c1-10-5-6-11-7-8-12-14(19(11,2)3)17(23)15(16(12)22)20(4)18(24-20)13(21)9-10/h11,13,15-16,18,21-22H,1,5-9H2,2-4H3/t11-,13+,15+,16+,18-,20-/m1/s1
InChI Key CAMVQAIHWQNZHN-ZVSJUHRCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O4
Molecular Weight 332.40 g/mol
Exact Mass 332.19875937 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(3R,4R,6R,7S,12R,17R)-7,17-dihydroxy-4,16,16-trimethyl-9-methylidene-5-oxatetracyclo(10.3.1.13,15.04,6)heptadec-1(15)-en-2-one
(3R,4R,6R,7S,12R,17R)-7,17-dihydroxy-4,16,16-trimethyl-9-methylidene-5-oxatetracyclo[10.3.1.13,15.04,6]heptadec-1(15)-en-2-one
RefChem:124676
CHEMBL498121

2D Structure

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2D Structure of Cespitularin L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9896 98.96%
Caco-2 + 0.6255 62.55%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6877 68.77%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8898 88.98%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior - 0.8014 80.14%
P-glycoprotein inhibitior - 0.8309 83.09%
P-glycoprotein substrate - 0.6427 64.27%
CYP3A4 substrate + 0.6354 63.54%
CYP2C9 substrate - 0.7587 75.87%
CYP2D6 substrate - 0.8627 86.27%
CYP3A4 inhibition - 0.8928 89.28%
CYP2C9 inhibition - 0.7125 71.25%
CYP2C19 inhibition - 0.7075 70.75%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.6056 60.56%
CYP2C8 inhibition - 0.7794 77.94%
CYP inhibitory promiscuity - 0.9206 92.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5935 59.35%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.8378 83.78%
Skin irritation - 0.5324 53.24%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5631 56.31%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5189 51.89%
skin sensitisation - 0.6964 69.64%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7276 72.76%
Acute Oral Toxicity (c) III 0.4852 48.52%
Estrogen receptor binding + 0.6820 68.20%
Androgen receptor binding - 0.5082 50.82%
Thyroid receptor binding + 0.5863 58.63%
Glucocorticoid receptor binding + 0.7466 74.66%
Aromatase binding - 0.5107 51.07%
PPAR gamma - 0.6679 66.79%
Honey bee toxicity - 0.8285 82.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9421 94.21%

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 92.08% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.82% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.60% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.80% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.37% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.83% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 83.59% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.41% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.72% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.79% 85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 16083138
NPASS NPC279237
LOTUS LTS0150736
wikiData Q104951606