(-)-globulol - Compound Card

(-)-globulol

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(-)-globulol

Family: Plantae - Burseraceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Sesquiterpene

Canonical Smiles	C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O
InChI	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1
InChIKey	AYXPYQRXGNDJFU-QTPLKFIXSA-N
Formula	C₁₅H₂₆O
HBA	1
HBD	1
MW	222.37
Rotatable Bonds	0
TPSA	20.23
LogP	3.47
Number Rings	3
Number Aromatic Rings	0
Heavy Atom Count	16
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	222.2
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Commiphora quadricincta	Burseraceae	Plantae	2248429

Showing of synonyms

Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]

Pubchem: 12304985

Gnps: CCMSLIB00010152847

Zinc: ZINC000005528095

Chebi: 167415

Nmrshiftdb2: 60019671

Chembl: CHEMBL2171207

CPRiL: 288221

SMILES: C12C(C1)CCCC3C2CCC3

Level: 0

Mol. Weight: 222.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.59
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.18
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.62

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.78
Plasma Protein Binding: 56.74
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: 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: 18.29
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 283.19
Hydration Free Energy: -1.79
Log(D) at pH=7.4: 4.16
Log(P): 4.3
Log S: -4.06
Log(Vapor Pressure): -2.69
Melting Point: 124.74
pKa Acid: 11.97
pKa Basic: 9.6

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	0.8681
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8681
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8231
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8231
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7813
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7813
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7457
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7457
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7354
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7354
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	3	0.7288
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	3	0.7288
Abscisic acid receptor PYL10	Q8H1R0	PYL10_ARATH	Arabidopsis thaliana	3	0.7104
Abscisic acid receptor PYL10	Q8H1R0	PYL10_ARATH	Arabidopsis thaliana	3	0.7104
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7071
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7071