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(2S,3E,6R,7R,10E,14R,21S,26Z)-2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-prop-1-en-2-ylpentacyclo[27.2.2.16,23.115,19.07,21]pentatriaconta-1(32),3,10,15,17,19(35),23(34),26,29(33),30-decaene-7-carbaldehyde

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 7b07e11a-8a38-4831-8197-217fbe055ca2
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name (2S,3E,6R,7R,10E,14R,21S,26Z)-2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-prop-1-en-2-ylpentacyclo[27.2.2.16,23.115,19.07,21]pentatriaconta-1(32),3,10,15,17,19(35),23(34),26,29(33),30-decaene-7-carbaldehyde
SMILES (Canonical) CC1=CCCC2(C(CC3=CC2CC(=CC(C4=C(C=C(CC(=CCC3)C)C(=C4)O)O)O)C)CC5=C(C(=CC(=C5)O)C(CC1)C(=C)C)O)C=O
SMILES (Isomeric) C/C/1=C\CC[C@]2([C@@H](CC3=C[C@H]2C/C(=C/[C@@H](C4=C(C=C(C/C(=C\CC3)/C)C(=C4)O)O)O)/C)CC5=C(C(=CC(=C5)O)[C@H](CC1)C(=C)C)O)C=O
InChI InChI=1S/C42H52O6/c1-25(2)35-12-11-26(3)9-7-13-42(24-43)32-15-28(5)16-39(46)37-23-38(45)30(21-40(37)47)14-27(4)8-6-10-29(17-32)18-33(42)19-31-20-34(44)22-36(35)41(31)48/h8-9,16-17,20-24,32-33,35,39,44-48H,1,6-7,10-15,18-19H2,2-5H3/b26-9+,27-8-,28-16+/t32-,33+,35-,39+,42+/m1/s1
InChI Key SUTFORWDNUIXFT-BEQNAUNRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H52O6
Molecular Weight 652.90 g/mol
Exact Mass 652.37638937 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 9.33
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3E,6R,7R,10E,14R,21S,26Z)-2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-prop-1-en-2-ylpentacyclo[27.2.2.16,23.115,19.07,21]pentatriaconta-1(32),3,10,15,17,19(35),23(34),26,29(33),30-decaene-7-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.8280 82.80%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7624 76.24%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.8028 80.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9972 99.72%
P-glycoprotein inhibitior + 0.7916 79.16%
P-glycoprotein substrate + 0.6795 67.95%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 0.5842 58.42%
CYP2D6 substrate + 0.3453 34.53%
CYP3A4 inhibition - 0.6584 65.84%
CYP2C9 inhibition - 0.5101 51.01%
CYP2C19 inhibition - 0.5399 53.99%
CYP2D6 inhibition - 0.8565 85.65%
CYP1A2 inhibition + 0.7453 74.53%
CYP2C8 inhibition + 0.7813 78.13%
CYP inhibitory promiscuity - 0.5973 59.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8911 89.11%
Carcinogenicity (trinary) Non-required 0.6419 64.19%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.6515 65.15%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9073 90.73%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6697 66.97%
skin sensitisation - 0.7331 73.31%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4528 45.28%
Acute Oral Toxicity (c) III 0.5716 57.16%
Estrogen receptor binding + 0.8673 86.73%
Androgen receptor binding + 0.6901 69.01%
Thyroid receptor binding + 0.5617 56.17%
Glucocorticoid receptor binding + 0.8482 84.82%
Aromatase binding + 0.6481 64.81%
PPAR gamma + 0.7073 70.73%
Honey bee toxicity - 0.7325 73.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5484 54.84%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.90% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL233 P35372 Mu opioid receptor 98.36% 97.93%
CHEMBL2581 P07339 Cathepsin D 97.17% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.83% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 92.16% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 91.44% 95.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.58% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.40% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.70% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.55% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.90% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.55% 94.62%
CHEMBL236 P41143 Delta opioid receptor 85.87% 99.35%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.74% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.01% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.48% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.97% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.91% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.99% 91.07%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.67% 85.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.59% 91.71%

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 162888914
LOTUS LTS0230219
wikiData Q105261412