Olibanumol G - Compound Card

Olibanumol G

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Olibanumol G

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@]1([C@]3(C)CC[C@H](C1(C)C)O)O)C
InChI InChI=1S/C30H50O2/c1-19(2)20-11-13-26(5)15-16-27(6)21(24(20)26)9-10-22-28(27,7)17-18-30(32)25(3,4)23(31)12-14-29(22,30)8/h20-24,31-32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24+,26+,27+,28+,29+,30+/m0/s1
InChIKey RKEHTALCLQYFCQ-FHJFKZMSSA-N
Formula C30H50O2
HBA 2
HBD 2
MW 442.73
Rotatable Bonds 1
TPSA 40.46
LogP 7.14
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 442.38
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Boswellia carterii Burseraceae Plantae 80276

Showing of synonyms

  • Morikawa T, Oominami H, et al. (2010). New terpenoids, olibanumols D–G, from traditional Egyptian medicine olibanum, the gum-resin of Boswellia carterii. Journal of Natural Medicines,2010,65(1),129-134. [View] [PubMed]
Pubchem: 101792541

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 442.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.76
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.49
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.47
Plasma Protein Binding
89.72
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
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.72
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.09
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.38
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.88
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-63.76
Rat (Acute)
2.23
Rat (Chronic Oral)
1.4
Fathead Minnow
3.83
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
429.77
Hydration Free Energy
-3.24
Log(D) at pH=7.4
6.59
Log(P)
7.0
Log S
-6.64
Log(Vapor Pressure)
-8.37
Melting Point
245.39
pKa Acid
11.93
pKa Basic
8.22
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8428
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8428
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8039
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8039
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7294
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7294
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7139
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7139
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7052
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7052

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