3,3,6-Trimethylhepta-1,5-dien-4-ol

Details

• Internal ID: 494acaf9-09c4-461a-a518-11319cf2d296
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 3,3,6-trimethylhepta-1,5-dien-4-ol
• SMILES (Canonical): CC(=CC(C(C)(C)C=C)O)C
• SMILES (Isomeric): CC(=CC(C(C)(C)C=C)O)C
• InChI: InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3
• InChI Key: WPPVSYVQAKQNJK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 3,3,6-Trimethylhepta-1,5-dien-4-ol
• 3,3,6-Trimethyl-1,5-heptadien-4-ol
• 27644-04-8
• EINECS 248-589-5
• 1,5-Heptadien-4-ol, 3,3,6-trimethyl-
• 29887-38-5
• (.+/-.)-Artemisia alcohol
• SCHEMBL309975
• DTXSID50952343
• WPPVSYVQAKQNJK-UHFFFAOYSA-N
• NSC367110
• NSC 367110
• NSC-367110
• 2,5,5-trimethylhepta-2,6-dien-4-ol
• 1,5-Heptadien-4-ol, 3,3,6-trimethyl-, (S)-
• 57590-19-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	+	0.6205	62.05%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4159	41.59%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9488	94.88%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9566	95.66%
P-glycoprotein inhibitior	-	0.9567	95.67%
P-glycoprotein substrate	-	0.9662	96.62%
CYP3A4 substrate	-	0.6557	65.57%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7604	76.04%
CYP3A4 inhibition	-	0.7487	74.87%
CYP2C9 inhibition	-	0.7895	78.95%
CYP2C19 inhibition	-	0.6657	66.57%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.8819	88.19%
CYP2C8 inhibition	-	0.9679	96.79%
CYP inhibitory promiscuity	-	0.7475	74.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.6383	63.83%
Carcinogenicity (trinary)	Non-required	0.5688	56.88%
Eye corrosion	+	0.8432	84.32%
Eye irritation	+	0.9821	98.21%
Skin irritation	+	0.8729	87.29%
Skin corrosion	-	0.6049	60.49%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6466	64.66%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.6282	62.82%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.8321	83.21%
Nephrotoxicity	+	0.6585	65.85%
Acute Oral Toxicity (c)	III	0.8114	81.14%
Estrogen receptor binding	-	0.8080	80.80%
Androgen receptor binding	-	0.8479	84.79%
Thyroid receptor binding	-	0.8122	81.22%
Glucocorticoid receptor binding	-	0.8418	84.18%
Aromatase binding	-	0.8234	82.34%
PPAR gamma	-	0.7299	72.99%
Honey bee toxicity	-	0.5939	59.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.7051	70.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.22%	97.21%

Plants that contains it

• Achillea ageratum
• Achillea fragrantissima
• Achillea millefolium
• Ambrosia artemisiifolia
• Artemisia afra
• Artemisia annua
• Artemisia argyi
• Artemisia capillaris
• Artemisia douglasiana
• Artemisia halophila
• Artemisia judaica
• Artemisia lagocephala
• Artemisia monosperma
• Artemisia montana
• Artemisia princeps
• Daucus carota
• Flourensia cernua
• Seriphidium herba-alba
• Tanacetum vulgare

Cross-Links

• PubChem: 100197
• NPASS: NPC23615
• LOTUS: LTS0238559
• wikiData: Q82930908