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Salvicin

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 c6c0f196-5954-4969-88e2-cb7155fd3f92
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES (Canonical) CC1CC(C2(C(C1(C)CCC(=CCO)C)CCC=C2C(=O)O)C)O
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CCC=C2C(=O)O)C)O
InChI InChI=1S/C20H32O4/c1-13(9-11-21)8-10-19(3)14(2)12-17(22)20(4)15(18(23)24)6-5-7-16(19)20/h6,9,14,16-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24)/b13-9+/t14-,16-,17+,19+,20+/m1/s1
InChI Key GTOZGWPAQKVWLE-DLOZJNQXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O4
Molecular Weight 336.50 g/mol
Exact Mass 336.23005950 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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104700-94-9
1-Naphthalenecarboxylic acid, 3,4,4a,5,6,7,8,8a-octahydro-8-hydroxy-5-(5-hydroxy-3-methyl-3-pentenyl)-5,6,8a-trimethyl-, (4aR-(4aalpha,5alpha(E),6beta,8beta,8abeta))-
(4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

2D Structure

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2D Structure of Salvicin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 + 0.8077 80.77%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7886 78.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8795 87.95%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5301 53.01%
BSEP inhibitior - 0.4542 45.42%
P-glycoprotein inhibitior - 0.8776 87.76%
P-glycoprotein substrate - 0.6615 66.15%
CYP3A4 substrate + 0.5626 56.26%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.9065 90.65%
CYP3A4 inhibition - 0.6325 63.25%
CYP2C9 inhibition - 0.9374 93.74%
CYP2C19 inhibition - 0.9494 94.94%
CYP2D6 inhibition - 0.9152 91.52%
CYP1A2 inhibition - 0.8603 86.03%
CYP2C8 inhibition - 0.7018 70.18%
CYP inhibitory promiscuity - 0.8792 87.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6950 69.50%
Eye corrosion - 0.9951 99.51%
Eye irritation - 0.9649 96.49%
Skin irritation + 0.6082 60.82%
Skin corrosion - 0.9751 97.51%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3919 39.19%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6287 62.87%
skin sensitisation - 0.8007 80.07%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5903 59.03%
Acute Oral Toxicity (c) III 0.8618 86.18%
Estrogen receptor binding + 0.6593 65.93%
Androgen receptor binding - 0.5088 50.88%
Thyroid receptor binding + 0.7477 74.77%
Glucocorticoid receptor binding + 0.7026 70.26%
Aromatase binding + 0.6930 69.30%
PPAR gamma + 0.5996 59.96%
Honey bee toxicity - 0.8707 87.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.9854 98.54%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.99% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.38% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.98% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.19% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.79% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.04% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.61% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.56% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.34% 89.00%

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.
Pulicaria salviifolia

Cross-Links

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PubChem 6439003
LOTUS LTS0230025
wikiData Q105019177