Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22143
- Core Entity Id
- 27796
- Source Entity Count
- 1
- Preferred Name
- Inflexarabdonin k
- Name En
- Pubchem Id
- 123850685
- Smiles Canonical
- CCC1CCC2CC=CC(OC3CC(=CC)C4=C(C=CC=C4N=C3C)C5=CC(=C2N5)C1=O)CO
- Molecular Formula
- C29H34N2O3
- Molecular Weight
- 458.6020
- Inchikey
- FEOSCSVRRVYBMS-XPVQFEQBSA-N
- Inchi
- InChI=1S/C29H34N2O3/c1-4-18-12-13-20-8-6-9-21(16-32)34-26-14-19(5-2)27-22(10-7-11-24(27)30-17(26)3)25-15-23(29(18)33)28(20)31-25/h5-7,9-11,15,18,20-21,26,31-32H,4,8,12-14,16H2,1-3H3/b9-6?,19-5-
- Isomeric Smiles
- CCC1CCC2CC=CC(OC3C/C(=C/C)/C4=C(C=CC=C4N=C3C)C5=CC(=C2N5)C1=O)CO
- Cas Id
- Ob Score
- Mol Logp
- 6.3734
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inflexarabdonin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inflexarabdonin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inflexarabdonin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
inflexarabdonin k
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030152
Tcmid
11049
Pub Chem
123850685
Tcmbank
TCMBANKIN048308
Etcm Ingredient
Inflexarabdonin K
Itcmdb Generated
ITX-INGREDIENT-97A7DC6AC79D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34N2O3/c1-4-18-12-13-20-8-6-9-21(16-32)34-26-14-19(5-2)27-22(10-7-11-24(27)30-17(26)3)25-15-23(29(18)33)28(20)31-25/h5-7,9-11,15,18,20-21,26,31-32H,4,8,12-14,16H2,1-3H3/b9-6?,19-5-
Mol Wt
458.6020000000002
Smiles
CCC1CCC2CC=CC(OC3CC(=CC)C4=C(C=CC=C4N=C3C)C5=CC(=C2N5)C1=O)CO
Mol Log P
6.373400000000008
In Ch Ikey
FEOSCSVRRVYBMS-XPVQFEQBSA-N
Mol2 Path
/TCM_database/2007_3d_all/11051.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.513
Num Hacceptors
4
Isomeric Smiles
CCC1CCC2CC=CC(OC3C/C(=C/C)/C4=C(C=CC=C4N=C3C)C5=CC(=C2N5)C1=O)CO
Canonical Smiles
CCC1CCC2CC=CC(OC3CC(=CC)C4=C(C=CC=C4N=C3C)C5=CC(=C2N5)C1=O)CO
Molecular Weight
376.220
Molecular Formula
C22H32O5
Molecular Formula
C29H34N2O3
Molecular Formula
C29H34N2O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.543