PlantaeDB Logo
Login Sign-up

Cyslabdan

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

Top
Internal ID 33ac7926-5d66-4db2-afe4-89747d35d21e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2R)-3-[[(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methylsulfanyl]-2-acetamidopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H41NO5S/c1-7-16(2)9-10-19-24(6)12-8-11-23(4,5)20(24)13-21(28)25(19,31)15-32-14-18(22(29)30)26-17(3)27/h7,9,18-21,28,31H,1,8,10-15H2,2-6H3,(H,26,27)(H,29,30)/b16-9+/t18-,19+,20-,21-,24+,25-/m0/s1
InChI Key PSUMRJNLBIVEFF-RIVHMUOTSA-N
Popularity 11 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H41NO5S
Molecular Weight 467.70 g/mol
Exact Mass 467.27054458 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

Top
(2R)-3-[[(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methylsulfanyl]-2-acetamidopropanoic acid
(2R)-3-(((1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-((2E)-3-methylpenta-2,4-dienyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl)methylsulfanyl)-2-acetamidopropanoic acid
RefChem:130218
956507-17-8
orb1986947
CHEMBL4070880
SCHEMBL29884260
CHEBI:200068
AKOS040748205
(2R)-3-[[(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methylsulanyl]-2-acetamidopropanoic acid

2D Structure

Top
2D Structure of Cyslabdan

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9199 91.99%
Caco-2 - 0.8269 82.69%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7163 71.63%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.8032 80.32%
OATP1B3 inhibitior + 0.9070 90.70%
MATE1 inhibitior - 0.9246 92.46%
OCT2 inhibitior - 0.6814 68.14%
BSEP inhibitior + 0.9152 91.52%
P-glycoprotein inhibitior - 0.5941 59.41%
P-glycoprotein substrate - 0.5194 51.94%
CYP3A4 substrate + 0.6902 69.02%
CYP2C9 substrate - 0.6211 62.11%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition - 0.6972 69.72%
CYP2C9 inhibition - 0.8128 81.28%
CYP2C19 inhibition - 0.7779 77.79%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition + 0.4476 44.76%
CYP inhibitory promiscuity - 0.9167 91.67%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5984 59.84%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9599 95.99%
Skin irritation - 0.7126 71.26%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5782 57.82%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5047 50.47%
skin sensitisation - 0.8119 81.19%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6871 68.71%
Acute Oral Toxicity (c) III 0.6527 65.27%
Estrogen receptor binding + 0.8098 80.98%
Androgen receptor binding + 0.5522 55.22%
Thyroid receptor binding + 0.7018 70.18%
Glucocorticoid receptor binding + 0.6819 68.19%
Aromatase binding + 0.7087 70.87%
PPAR gamma + 0.7317 73.17%
Honey bee toxicity - 0.6891 68.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9911 99.11%

Targets

Top

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
CHEMBL221 P23219 Cyclooxygenase-1 98.55% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.96% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.29% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 93.27% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.54% 95.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.37% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.27% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.22% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.10% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.23% 89.50%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 86.62% 97.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.10% 97.25%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.41% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.37% 93.56%
CHEMBL5028 O14672 ADAM10 85.28% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.21% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.09% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.33% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.22% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.46% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.36% 94.75%
CHEMBL259 P32245 Melanocortin receptor 4 81.26% 95.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.01% 98.33%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 80.53% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.35% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 80.26% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.14% 96.90%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 24778014
LOTUS LTS0177616
wikiData Q75069072