Isospathulenol

Details

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Internal ID 7112debf-2f3f-4eed-9b06-58c4bc640b1a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
IUPAC Name (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
SMILES (Canonical) CC1=C2CCC(C2C3C(C3(C)C)CC1)(C)O
SMILES (Isomeric) CC1=C2CC[C@]([C@H]2[C@H]3[C@H](C3(C)C)CC1)(C)O
InChI InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3/t11-,12-,13-,15+/m1/s1
InChI Key FPRYGNYXOFHMLF-BHPKHCPMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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88395-46-4
CHEBI:167423
DTXSID801317331
(1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol

2D Structure

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2D Structure of Isospathulenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.8274 82.74%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.5504 55.04%
OATP2B1 inhibitior - 0.8416 84.16%
OATP1B1 inhibitior + 0.9378 93.78%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9118 91.18%
P-glycoprotein inhibitior - 0.9010 90.10%
P-glycoprotein substrate - 0.8913 89.13%
CYP3A4 substrate + 0.5571 55.71%
CYP2C9 substrate - 0.5471 54.71%
CYP2D6 substrate - 0.7666 76.66%
CYP3A4 inhibition - 0.9287 92.87%
CYP2C9 inhibition - 0.5860 58.60%
CYP2C19 inhibition - 0.6376 63.76%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.5897 58.97%
CYP2C8 inhibition - 0.8207 82.07%
CYP inhibitory promiscuity - 0.8489 84.89%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9692 96.92%
Eye irritation + 0.7963 79.63%
Skin irritation + 0.6636 66.36%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.8123 81.23%
Human Ether-a-go-go-Related Gene inhibition - 0.3864 38.64%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5662 56.62%
skin sensitisation + 0.5468 54.68%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5766 57.66%
Acute Oral Toxicity (c) III 0.7498 74.98%
Estrogen receptor binding - 0.6640 66.40%
Androgen receptor binding + 0.6918 69.18%
Thyroid receptor binding - 0.6713 67.13%
Glucocorticoid receptor binding - 0.6434 64.34%
Aromatase binding - 0.7370 73.70%
PPAR gamma - 0.7431 74.31%
Honey bee toxicity - 0.9153 91.53%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9359 93.59%

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 93.64% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.26% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.77% 95.56%
CHEMBL1871 P10275 Androgen Receptor 86.21% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.92% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 84.64% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 84.50% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.44% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.76% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.54% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.51% 93.03%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.26% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.07% 95.89%

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.
Angelica acutiloba
Angelica gigas
Angelica sinensis
Conioselinum anthriscoides
Conioselinum smithii
Conioselinum tenuissimum
Hypericum perforatum
Panax ginseng
Panax notoginseng
Salvia sclarea
Teucrium polium subsp. polium
Thymus broussonetii

Cross-Links

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PubChem 102303030
NPASS NPC148671
LOTUS LTS0194227
wikiData Q104999352