Camphor (synthetic)

Details

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Internal ID 8182b7ba-2a9f-40b6-8954-c51a23191349
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILES (Canonical) CC1(C2CCC1(C(=O)C2)C)C
SMILES (Isomeric) C[C@@]12CC[C@@H](C1(C)C)CC2=O
InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChI Key DSSYKIVIOFKYAU-XCBNKYQSSA-N
Popularity 543 references in papers

Physical and Chemical Properties

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Molecular Formula C10H16O
Molecular Weight 152.23 g/mol
Exact Mass 152.120115130 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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464-49-3
(+)-Camphor
(R)-(+)-Camphor
(R)-Camphor
(1R)-(+)-Camphor
(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
(+)-Bornan-2-one
Camphora
D(+)-Camphor
(1R,4R)-camphor
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Camphor (synthetic)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.8328 83.28%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.8714 87.14%
Subcellular localzation Mitochondria 0.5569 55.69%
OATP2B1 inhibitior - 0.8507 85.07%
OATP1B1 inhibitior + 0.9490 94.90%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9068 90.68%
P-glycoprotein inhibitior - 0.9832 98.32%
P-glycoprotein substrate - 0.9481 94.81%
CYP3A4 substrate - 0.5505 55.05%
CYP2C9 substrate - 0.7800 78.00%
CYP2D6 substrate - 0.8045 80.45%
CYP3A4 inhibition - 0.9583 95.83%
CYP2C9 inhibition - 0.9088 90.88%
CYP2C19 inhibition - 0.9313 93.13%
CYP2D6 inhibition - 0.9696 96.96%
CYP1A2 inhibition - 0.8876 88.76%
CYP2C8 inhibition - 0.9806 98.06%
CYP inhibitory promiscuity - 0.9780 97.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6307 63.07%
Eye corrosion - 0.8060 80.60%
Eye irritation + 0.9680 96.80%
Skin irritation + 0.8624 86.24%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7187 71.87%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.6613 66.13%
skin sensitisation + 0.9175 91.75%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.7042 70.42%
Acute Oral Toxicity (c) III 0.5502 55.02%
Estrogen receptor binding - 0.8938 89.38%
Androgen receptor binding - 0.6528 65.28%
Thyroid receptor binding - 0.8917 89.17%
Glucocorticoid receptor binding - 0.9215 92.15%
Aromatase binding - 0.8138 81.38%
PPAR gamma - 0.8845 88.45%
Honey bee toxicity - 0.9232 92.32%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9340 93.40%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 25118.9 nM
7079.5 nM
Potency
Potency
via CMAUP
via CMAUP
CHEMBL1293235 P02545 Prelamin-A/C 10000 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1937 Q92769 Histone deacetylase 2 91.32% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.41% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.71% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.58% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.87% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.51% 96.09%
CHEMBL2581 P07339 Cathepsin D 83.83% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.57% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.63% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.61% 100.00%

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.
Abies alba
Achillea santolinoides
Acorus calamus
Acorus calamus var. angustatus
Acorus gramineus
Adiantum capillus-veneris
Agrimonia eupatoria
Aizoon africanum
Akebia quinata
Akebia trifoliata
Alangium premnifolium
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Angelica tarokoensis
Arnebia euchroma
Arnebia guttata
Artemisia afra
Artemisia annua
Artemisia argyi
Artemisia capillaris
Artemisia carvifolia
Artemisia gmelinii
Artemisia judaica
Artemisia montana
Artemisia princeps
Artemisia splendens
Artemisia tridentata
Artemisia vulgaris
Artemisia xanthochroa
Artemisia xerophytica
Asarum heterotropoides
Asarum sieboldii
Astilbe rubra
Atherosperma moschatum
Aucklandia costus
Barbarea vulgaris
Bombax ceiba
Cannabis sativa
Catha edulis
Chromolaena odorata
Chrysanthemum indicum
Cinnamomum aromaticum
Cinnamomum oliveri
Cinnamomum verum
Citrus × aurantium
Citrus deliciosa
Citrus medica
Cryptocarya triplinervis
Curcuma kwangsiensis
Curcuma longa
Curcuma phaeocaulis
Curcuma wenyujin
Curcuma zedoaria
Diospyros ferrea
Elettaria cardamomum
Elsholtzia ciliata
Epimedium davidii
Erysimum odoratum
Foeniculum vulgare
Forsythia suspensa
Forsythia viridissima
Fraxinus quadrangulata
Frullania tamarisci
Globba variabilis
Goniothalamus borneensis
Heterotheca inuloides
Houttuynia cordata
Hydnocarpus venenata
Ilex amara
Illicium difengpi
Inula helenium
Isodon japonicus
Jacobaea maritima
Juniperus communis
Knightia excelsa
Lasiosiphon lampranthus
Leonurus glaucescens
Leonurus japonicus
Lepidium draba
Lindera aggregata
Lithospermum erythrorhizon
Litsea cubeba
Lycopodium casuarinoides
Macleaya cordata
Magnolia biondii
Magnolia denudata
Magnolia kobus
Magnolia obovata
Magnolia officinalis
Magnolia salicifolia
Magnolia sprengeri
Malva sylvestris
Micromeria douglasii
Micromeria pineolens
Mosla chinensis
Mulguraea tridens
Nepeta cataria
Ocimum americanum
Pachylobus normandii
Phyllanthus emblica
Phyllolobium chinense
Picea abies
Picea sitchensis
Piper cubeba
Platycladus orientalis
Punica granatum
Quercus petraea subsp. petraea
Riccia fluitans
Salacia madagascariensis
Salvia dianthera
Salvia officinalis
Sambucus nigra
Sassafras randaiense
Saussurea lyrata
Scutellaria barbata
Senegalia catechu
Senegalia tenuifolia
Senna alexandrina
Seriphidium baldshuanicum
Seriphidium deserti
Seriphidium fragrans
Seriphidium herba-alba
Sideritis hirsuta
Sideritis tragoriganum
Solanum acaule
Swertia delavayi
Tanacetum annuum
Tanacetum parthenium
Tanacetum vulgare
Thymus piperella
Thymus quinquecostatus
Thymus vulgaris
Uvaria chamae
Vaccinium vitis-idaea
Vepris hiernii
Verbena officinalis
Vismia jefensis
Vitex agnus-castus
Wurfbainia compacta
Wurfbainia longiligularis
Wurfbainia neoaurantiaca
Wurfbainia villosa
Wurfbainia villosa var. xanthioides
Zea mays
Zingiber officinale

Cross-Links

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PubChem 159055
NPASS NPC131981
ChEMBL CHEMBL504760
LOTUS LTS0002057
wikiData Q27089415