3beta,20(S)-dihydroxydammar-24-ene - Compound Card

3beta,20(S)-dihydroxydammar-24-ene

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3beta,20(S)-dihydroxydammar-24-ene

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CC(=CCC[C@@]([C@H]1CC[C@]2(C1CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C
InChI InChI=1S/C29H50O2/c1-19(2)9-8-16-29(7,31)23-14-17-27(5)20-12-13-24-26(3,4)25(30)15-18-28(24,6)21(20)10-11-22(23)27/h9,20-25,30-31H,8,10-18H2,1-7H3/t20-,21+,22?,23+,24?,25+,27-,28-,29+/m1/s1
InChIKey DOLPDHCCLMYWRO-VNTFXZADSA-N
Formula C29H50O2
HBA 2
HBD 2
MW 430.72
Rotatable Bonds 4
TPSA 40.46
LogP 7.14
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 430.38
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Boswellia species Burseraceae Plantae 173701

Showing of synonyms

  • Melese A, Dagne E. (2007). Phytochemical investigation of the resins of Boswellia species collected from Kebtele area in Agew-Awi (Gojjam). M.Sc. Thesis, Addis Ababa University, Ethiopia, 2007. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 430.72 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.79
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
-2.96

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.47
Plasma Protein Binding
81.0
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
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
8.5
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.69
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.3
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.71
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-34.84
Rat (Acute)
2.16
Rat (Chronic Oral)
1.73
Fathead Minnow
3.92
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
409.75
Hydration Free Energy
-3.54
Log(D) at pH=7.4
6.57
Log(P)
7.7
Log S
-6.87
Log(Vapor Pressure)
-7.95
Melting Point
196.0
pKa Acid
12.59
pKa Basic
8.33
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8303
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8303
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8255
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8255
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8243
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8243
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8230
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8230
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8016
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8016
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7962
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7962
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7796
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7796
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7566
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7566
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7355
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7355
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7315
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7315
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7285
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7285
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7224
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7224
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7196
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7196
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7186
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7186
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7132
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7132
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7045
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7045

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