Hativene B - Compound Card

Hativene B

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Hativene B

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Clerodane Diterpenoid
Canonical Smiles CO[C@@H]1C[C@H]2[C@@H](O1)O[C@@H](C2)[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1C[C@@H](O)[C@@H]([C@@]12CO1)OC(=O)C(C)C)COC(=O)C)OC(=O)C
InChI InChI=1S/C29H44O11/c1-14(2)25(33)40-24-19(32)11-20-27(6,21-9-18-10-23(34-7)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32H,8-13H2,1-7H3/t15-,18+,19-,20-,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1
InChIKey NGGYLLJIBWFQCM-CBDZXSNBSA-N
Formula C29H44O11
HBA 11
HBD 1
MW 568.66
Rotatable Bonds 7
TPSA 139.35
LogP 2.36
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 568.29
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Ajuga pseudoiva Lamiaceae Plantae 2026104
2 Ajuga pseudoiva Lamiaceae Plantae 2026104

Showing of synonyms

  • Ben Jannet H, Chaari A, et al. (1999). Neo-clerodane diterpenoids from Ajuga pseudoiva leaves. Phytochemistry,1999,52(8),1541-1545. [View]
  • Ben Jannet H, Harzallah-Skhiri F, et al. (2000). Responses of Spodoptera littoralis larvae to Tunisian plant extracts and to neo-clerodane diterpenoids isolated from Ajuga pseudoiva leaves. Fitoterapia,2000,71(2),105-112. [View] [PubMed]
Pubchem: 10793121
Nmrshiftdb2: 70060938

No compound-protein relationship available.

Structure

SMILES: O1CC12C3C(CCC2)C(CCC3)C(C4)OC(C45)OCC5

Level: 1

Mol. Weight: 568.66 g/mol

Structure

SMILES: O1CC12C3C(CCC2)CCCC3

Level: 0

Mol. Weight: 568.66 g/mol

Structure

SMILES: C1COC(C12)OCC2

Level: 0

Mol. Weight: 568.66 g/mol

Antibacterial
Antifeedant

Absorption

Caco-2 (logPapp)
-5.15
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.750
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.9

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.300
Plasma Protein Binding
52.88
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
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.480
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.020
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.490
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.390
Micronucleos
Toxic
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
-3366.680
Rat (Acute)
5.360
Rat (Chronic Oral)
2.250
Fathead Minnow
11.010
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
389.350
Hydration Free Energy
-2.920
Log(D) at pH=7.4
1.930
Log(P)
2.04
Log S
-4.67
Log(Vapor Pressure)
-8.72
Melting Point
118.65
pKa Acid
5.64
pKa Basic
1.03
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7974
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7974
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7890
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7890
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7708
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7708
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7702
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7702
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7581
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7581
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7562
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7562
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7222
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7222
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7192
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7192
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7172
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7172
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7132
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7132
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7001
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7001

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