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[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 29bf0e19-fbf5-4f9c-984f-7e66e3733f4b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H58O4/c1-35(2)22-23-37(5)18-14-30-39(7)19-15-29-36(3,4)33(44-34(42)13-11-26-10-12-27(41)28(24-26)43-9)17-21-38(29,6)31(39)16-20-40(30,8)32(37)25-35/h10-14,24,29,31-33,41H,15-23,25H2,1-9H3/b13-11-/t29-,31+,32+,33-,37-,38+,39-,40+/m0/s1
InChI Key HKZGZNSIWGBZTM-NYPDAYKXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O4
Molecular Weight 602.90 g/mol
Exact Mass 602.43351033 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 11.60
Atomic LogP (AlogP) 10.15
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 - 0.7831 78.31%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8475 84.75%
OATP2B1 inhibitior - 0.5768 57.68%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9862 98.62%
P-glycoprotein inhibitior + 0.8052 80.52%
P-glycoprotein substrate - 0.6537 65.37%
CYP3A4 substrate + 0.7065 70.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.6249 62.49%
CYP2C9 inhibition - 0.6882 68.82%
CYP2C19 inhibition + 0.5243 52.43%
CYP2D6 inhibition - 0.8911 89.11%
CYP1A2 inhibition + 0.6083 60.83%
CYP2C8 inhibition + 0.7861 78.61%
CYP inhibitory promiscuity - 0.8685 86.85%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8963 89.63%
Carcinogenicity (trinary) Non-required 0.6300 63.00%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.6330 63.30%
Skin corrosion - 0.9738 97.38%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7489 74.89%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7950 79.50%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9111 91.11%
Acute Oral Toxicity (c) IV 0.5138 51.38%
Estrogen receptor binding + 0.7776 77.76%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding + 0.5702 57.02%
Glucocorticoid receptor binding + 0.8165 81.65%
Aromatase binding + 0.7417 74.17%
PPAR gamma + 0.7030 70.30%
Honey bee toxicity - 0.7936 79.36%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 1.0000 100.00%

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 99.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.14% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.54% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.41% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.29% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.85% 89.62%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.24% 85.30%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.54% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.17% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL3194 P02766 Transthyretin 88.99% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.74% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.50% 91.07%
CHEMBL2535 P11166 Glucose transporter 87.35% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.33% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.80% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.23% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.06% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.61% 95.50%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 82.56% 83.65%
CHEMBL340 P08684 Cytochrome P450 3A4 80.86% 91.19%

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.
Bruguiera cylindrica

Cross-Links

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PubChem 162963904
LOTUS LTS0234068
wikiData Q105030035