Octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulen-5-ol - Compound Card

Octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulen-5-ol

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Octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulen-5-ol

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles OC1CC23CC(C1=C)C(C3CCC2C)(C)C
InChI InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3
InChIKey DJYWGTBEZVORGE-UHFFFAOYSA-N
Formula C15H24O
HBA 1
HBD 1
MW 220.36
Rotatable Bonds 0
TPSA 20.23
LogP 3.39
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 220.18
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Mkilua fragrans Annonaceae Plantae 49754

Showing of synonyms

  • Baraza LD, Nkunya MH, et al. (2006). C18 tetraynoic fatty acids and essential oil composition of Mkilua fragrans. Natural Product Research,2006,20(2),187-193. [View] [PubMed]
Pubchem: 119831
Nmrshiftdb2: 80004308

No compound-protein relationship available.

Structure

SMILES: C1CC(=C)C(C2)CC(C123)CCC3

Level: 0

Mol. Weight: 220.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.68
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.160
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.01

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.590
Plasma Protein Binding
15.19
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
18.750
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.670
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.290
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.110
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
3.070
Rat (Acute)
2.040
Rat (Chronic Oral)
1.460
Fathead Minnow
4.010
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
268.920
Hydration Free Energy
-2.710
Log(D) at pH=7.4
3.450
Log(P)
3.63
Log S
-3.7
Log(Vapor Pressure)
-2.97
Melting Point
111.47
pKa Acid
10.58
pKa Basic
8.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8370
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8370
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7691
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7691
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7670
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7670
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7580
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7580
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7540
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7540
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7332
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7332
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7308
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7308
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7207
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7207

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