(R)-nonacosan-10-ol

Details

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Internal ID 5059b82b-f31f-47cd-8b0d-3b733da4cb53
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (10R)-nonacosan-10-ol
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCC)O
InChI InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1
InChI Key CPGCVOVWHCWVTP-GDLZYMKVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H60O
Molecular Weight 424.80 g/mol
Exact Mass 424.464416533 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 14.00
Atomic LogP (AlogP) 10.53
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 26

Synonyms

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Ginnol, (-)-
B3YR72LGJW
10-Nonacosanol, (R)-
10-Nonacosanol, (-)-
nonacosan-10R-ol
10-Nonacosanol, (10R)-
UNII-B3YR72LGJW
261613-72-3
(10R)-nonacosan-10-ol
(R)-10-nonacosanol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (R)-nonacosan-10-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.5452 54.52%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4494 44.94%
OATP2B1 inhibitior - 0.8507 85.07%
OATP1B1 inhibitior + 0.9600 96.00%
OATP1B3 inhibitior + 0.9044 90.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6795 67.95%
P-glycoprotein inhibitior - 0.7835 78.35%
P-glycoprotein substrate - 0.9033 90.33%
CYP3A4 substrate - 0.7169 71.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6625 66.25%
CYP3A4 inhibition - 0.9496 94.96%
CYP2C9 inhibition - 0.8890 88.90%
CYP2C19 inhibition - 0.9274 92.74%
CYP2D6 inhibition - 0.9254 92.54%
CYP1A2 inhibition + 0.6301 63.01%
CYP2C8 inhibition - 0.9812 98.12%
CYP inhibitory promiscuity - 0.8578 85.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.7457 74.57%
Eye corrosion + 0.8508 85.08%
Eye irritation + 0.7515 75.15%
Skin irritation + 0.5439 54.39%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7715 77.15%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5510 55.10%
skin sensitisation + 0.9584 95.84%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.8409 84.09%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.5448 54.48%
Acute Oral Toxicity (c) III 0.8149 81.49%
Estrogen receptor binding - 0.5725 57.25%
Androgen receptor binding - 0.8363 83.63%
Thyroid receptor binding + 0.6050 60.50%
Glucocorticoid receptor binding - 0.6287 62.87%
Aromatase binding - 0.5436 54.36%
PPAR gamma + 0.5279 52.79%
Honey bee toxicity - 0.9929 99.29%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.5980 59.80%
Fish aquatic toxicity + 0.7676 76.76%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.98% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.94% 92.86%
CHEMBL2581 P07339 Cathepsin D 94.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.95% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.30% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.13% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 89.57% 87.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.86% 91.81%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.65% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 86.89% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.49% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.68% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.12% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 83.27% 93.31%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.16% 90.24%
CHEMBL299 P17252 Protein kinase C alpha 81.11% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 80.11% 97.79%

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.
Abies balsamea
Abies nordmanniana
Achlys triphylla
Adiantum caudatum
Adina trichotoma
Afraegle paniculata
Albizia procera
Alcea rosea
Aloe microstigma
Alpinia roxburghii
Artemisia argyi
Artemisia giraldii
Astragalus glycyphyllos
Athrixia elata
Balanops australiana
Bryum rutilans
Bulbophyllum protractum
Calystegia pubescens
Cassinia subtropica
Centaurea cheiranthifolia
Chamaecyparis pisifera
Chelidonium majus
Chrozophora plicata
Cladanthus arabicus
Clematis vitalba
Cocculus hirsutus
Colchicum arenarium
Corethrodendron multijugum
Corydalis balansae
Corydalis pallida
Cratoxylum formosum subsp. pruniflorum
Cycas revoluta
Cypripedium calceolus
Daphnandra johnsonii
Davallia perdurans
Dianella revoluta
Diospyros japonica
Dysoxylum lenticellare
Erythrina burttii
Euonymus tingens
Euphorbia cornigera
Euphorbia ebracteolata
Ginkgo biloba
Gonzalezia decurrens
Gyrothyra underwoodiana
Hippeastrum aulicum
Hortonia floribunda
Hylocomium splendens
Jacobaea erucifolia subsp. argunensis
Juniperus pinchotii
Juniperus sabina
Juniperus scopulorum
Kokoona ochracea
Kokoona reflexa
Lactuca sativa
Lampranthus sociorum
Lamprolobium fruticosum
Lonicera hypoleuca
Lophocolea heterophylla
Machilus obovatifolia
Maesa ramentacea
Mentha pulegium
Metasequoia glyptostroboides
Mikania grazielae
Millettia laurentii
Monodora tenuifolia
Nelumbo nucifera
Ocimum tenuiflorum
Papaver bracteatum
Papaver somniferum
Perymenium mendezii
Phlomis regelii
Picea glauca
Pinus nigra
Pinus pumila
Pinus radiata
Pinus sibirica
Pinus strobus
Pinus sylvestris
Piper callosum
Pittocaulon bombycophole
Platycladus orientalis
Pluchea odorata
Polyachyrus sphaerocephalus
Pongamia pinnata
Prioria pinnata
Protium tonkinense
Pseudoconyza viscosa
Rubus pungens
Salacia lehmbachii
Salvia barrelieri
Salvia yosgadensis
Sanguisorba minor
Senecio nemorensis
Seriphidium porrectum
Sideritis brevibracteata
Sideritis lanata
Sideroxylon cubense
Smilax glabra
Spiraea formosana
Syzygium cumini
Tamarix gallica
Tarchonanthus camphoratus
Taxus cuspidata
Uncaria rhynchophylla
Viola hondoensis

Cross-Links

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PubChem 342803
NPASS NPC287301
LOTUS LTS0221297
wikiData Q27115157