6-di(7-hydroxy,1, 5-epoxy germacrane) - Compound Card

6-di(7-hydroxy,1, 5-epoxy germacrane)

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6-di(7-hydroxy,1, 5-epoxy germacrane)

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpenoid
Canonical Smiles CC([C@H]1CC[C@]2(C)O[C@]3(C([C@H]1O)OC1[C@@H](O)[C@H](CC[C@@]4(O[C@@]1(C(C2CC3)CC4)C)C)C(C)C)C)C
InChI InChI=1S/C30H52O5/c1-17(2)19-9-13-27(5)14-11-22-21-12-16-29(7)25(33-26(24(19)32)30(22,8)34-27)23(31)20(18(3)4)10-15-28(21,6)35-29/h17-26,31-32H,9-16H2,1-8H3/t19-,20-,21?,22?,23+,24+,25?,26?,27+,28+,29-,30-/m1/s1
InChIKey POACYTHUHRHMOX-UFLNIOOFSA-N
Formula C30H52O5
HBA 5
HBD 2
MW 492.74
Rotatable Bonds 2
TPSA 68.15
LogP 5.5
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 492.38
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cleome droserifolia Capparaceae Plantae 511510

Showing of synonyms

  • Aboushoer MI, Fathy HM, et al. (2010). Terpenes and flavonoids from an Egyptian collection of Cleome droserifolia. Natural Product Research,2010,24(7),687-696. [View] [PubMed]
Pubchem: 162948421

No compound-protein relationship available.

Structure

SMILES: C12C3C4CCCCC(C(O4)CC3)OC5C1OC(CC2)CCCC5

Level: 0

Mol. Weight: 492.74 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.02
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.89
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.28

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.92
Plasma Protein Binding
74.14
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
8.33
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.43
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.35
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.89
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
-204.01
Rat (Acute)
2.28
Rat (Chronic Oral)
1.59
Fathead Minnow
3.66
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
439.75
Hydration Free Energy
-3.14
Log(D) at pH=7.4
4.84
Log(P)
6.63
Log S
-5.79
Log(Vapor Pressure)
-8.86
Melting Point
174.58
pKa Acid
9.53
pKa Basic
7.64

No predicted protein targets found for this compound.

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