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CID 71448948

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 4bdd2597-a4d1-4f52-bad3-6447cf6e0b8e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S,2R,3R,7S,12S,17R,18R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-en-2-ol
SMILES (Canonical) CC1CC2C(OC3(C1C4(CCC5=C(C4(C3O)C)CCC6C(C7CCC6(C5)O7)(C)C)C)O2)C(C)(C)O
SMILES (Isomeric) C[C@@H]1CC2[C@H](O[C@]3([C@H]1[C@]4(CCC5=C([C@@]4([C@H]3O)C)CC[C@@H]6[C@@]7(C5)CCC(C6(C)C)O7)C)O2)C(C)(C)O
InChI InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19?,20+,21?,22-,23+,24-,27-,28-,29+,30+/m1/s1
InChI Key QSMBCFYTBUXTGE-DNBJPPJVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 68.20 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.13
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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19902-53-5
DTXSID60941783
CHEBI:182767
C17842
(1S,2R,3R,7S,12S,17R,18R,19R,22S)-22-(2-Hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-en-2-ol
2-(2-Hydroxypropan-2-yl)-5,5b,12,12,14b-pentamethyl-2,3,4,5,5a,5b,6,7,8,9,10,11,12,12a,13,14,14b,15-octadecahydro-3,15a:8a,11-diepoxybenzo[4',5']cyclohepta[1',2':4,5]indeno[2,1-b]oxepin-15-ol

2D Structure

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2D Structure of CID 71448948

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9629 96.29%
Caco-2 - 0.5754 57.54%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7015 70.15%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8509 85.09%
OATP1B3 inhibitior + 0.9707 97.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.5818 58.18%
P-glycoprotein substrate - 0.5184 51.84%
CYP3A4 substrate + 0.7127 71.27%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.7909 79.09%
CYP3A4 inhibition - 0.9043 90.43%
CYP2C9 inhibition - 0.8866 88.66%
CYP2C19 inhibition - 0.8930 89.30%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.5817 58.17%
CYP2C8 inhibition + 0.6754 67.54%
CYP inhibitory promiscuity - 0.8706 87.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4178 41.78%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9267 92.67%
Skin irritation + 0.5182 51.82%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5334 53.34%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6708 67.08%
skin sensitisation - 0.7926 79.26%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6773 67.73%
Acute Oral Toxicity (c) III 0.4660 46.60%
Estrogen receptor binding + 0.7229 72.29%
Androgen receptor binding + 0.7725 77.25%
Thyroid receptor binding + 0.5882 58.82%
Glucocorticoid receptor binding + 0.7238 72.38%
Aromatase binding + 0.7745 77.45%
PPAR gamma + 0.6061 60.61%
Honey bee toxicity - 0.7485 74.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9815 98.15%

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 98.18% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.53% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.51% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.37% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.13% 92.94%
CHEMBL1902 P62942 FK506-binding protein 1A 89.34% 97.05%
CHEMBL226 P30542 Adenosine A1 receptor 88.13% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.92% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.60% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.37% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.28% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.08% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.94% 96.77%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.73% 90.93%
CHEMBL2996 Q05655 Protein kinase C delta 85.41% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 85.24% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.73% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.29% 97.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.11% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.42% 95.89%
CHEMBL2581 P07339 Cathepsin D 80.20% 98.95%

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.
Actaea cimicifuga
Actaea dahurica
Actaea simplex

Cross-Links

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PubChem 71448948
NPASS NPC14432