Neoisolongifolene, 8,9-dehydro-

Details

Top
Internal ID c14d5b56-2caf-439a-a54e-b163f4d34584
Taxonomy Hydrocarbons > Polycyclic hydrocarbons
IUPAC Name 5,5,11,11-tetramethyltricyclo[6.2.1.01,6]undeca-2,6-diene
SMILES (Canonical) CC1(CC=CC23C1=CC(C2(C)C)CC3)C
SMILES (Isomeric) CC1(CC=CC23C1=CC(C2(C)C)CC3)C
InChI InChI=1S/C15H22/c1-13(2)7-5-8-15-9-6-11(10-12(13)15)14(15,3)4/h5,8,10-11H,6-7,9H2,1-4H3
InChI Key MRBZASPFZDNMCA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H22
Molecular Weight 202.33 g/mol
Exact Mass 202.172150702 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
MRBZASPFZDNMCA-UHFFFAOYSA-N

2D Structure

Top
2D Structure of Neoisolongifolene, 8,9-dehydro-

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 + 0.9167 91.67%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Lysosomes 0.6909 69.09%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.9185 91.85%
OATP1B3 inhibitior + 0.8990 89.90%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.9451 94.51%
P-glycoprotein inhibitior - 0.9568 95.68%
P-glycoprotein substrate - 0.9142 91.42%
CYP3A4 substrate - 0.5073 50.73%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.7660 76.60%
CYP3A4 inhibition - 0.9044 90.44%
CYP2C9 inhibition - 0.7465 74.65%
CYP2C19 inhibition - 0.6204 62.04%
CYP2D6 inhibition - 0.9103 91.03%
CYP1A2 inhibition - 0.8528 85.28%
CYP2C8 inhibition - 0.8388 83.88%
CYP inhibitory promiscuity - 0.5413 54.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4479 44.79%
Eye corrosion - 0.9570 95.70%
Eye irritation + 0.6478 64.78%
Skin irritation - 0.6054 60.54%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4166 41.66%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.6178 61.78%
skin sensitisation + 0.8492 84.92%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.5815 58.15%
Acute Oral Toxicity (c) III 0.7445 74.45%
Estrogen receptor binding - 0.8155 81.55%
Androgen receptor binding - 0.5360 53.60%
Thyroid receptor binding - 0.6455 64.55%
Glucocorticoid receptor binding - 0.8368 83.68%
Aromatase binding - 0.6155 61.55%
PPAR gamma - 0.7867 78.67%
Honey bee toxicity - 0.9082 90.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9964 99.64%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.36% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.06% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.87% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.34% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 83.59% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.00% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.60% 95.89%

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.
Curcuma kwangsiensis
Curcuma phaeocaulis
Curcuma wenyujin
Curcuma zedoaria
Panax ginseng

Cross-Links

Top
PubChem 583166
NPASS NPC112697