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
- 39134
- Core Entity Id
- 70989
- Source Entity Count
- 1
- Preferred Name
- 18-o-methyl-5-epi-vibsanin k
- Name En
- Pubchem Id
- 11026956
- Smiles Canonical
- CC(=CC(=O)OC=CC1C(C(=O)C(=CCC1(C)CC=CC(C)(C)OO)COC)CC(=O)C)C
- Molecular Formula
- C26H38O7
- Molecular Weight
- 462.5830
- Inchikey
- FLCCFFRXIUCVFQ-KAQDVGGXSA-N
- Inchi
- InChI=1S/C26H38O7/c1-18(2)15-23(28)32-14-10-22-21(16-19(3)27)24(29)20(17-31-7)9-13-26(22,6)12-8-11-25(4,5)33-30/h8-11,14-15,21-22,30H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t21-,22+,26+/m1/s1
- Isomeric Smiles
- CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)OO)COC)CC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.9874
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
18-O-Methyl-5-epi-vibsanin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
18-o-methyl-5-epi-vibsanin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
18-o-methyl-5-epi-vibsanin k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18-o-methyl-5-epi-vibsanin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
日本荚蒾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN JIA MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Viburnum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18-o-methylvibsanin k
Role
alias
Source
TCMBank
Preferred
No
Name
18-O-Methylvibsanin K
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
日本荚蒾RI BEN JIA MIJapanese Viburnum18-o-methylvibsanin k
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002145HBIN002148
Npass
NPC239546NPC301903
Tcmid
1439714800
Pub Chem
1102695610695370
Tcmbank
TCMBANKIN020963TCMBANKIN058731TCMBANKIN008456
Etcm Ingredient
18-O-Methyl-5-epi-vibsanin K18-O-Methylvibsanin K
Itcmdb Generated
ITX-INGREDIENT-A278AB3488C8ITX-INGREDIENT-B1AAFF1A104CITX-INGREDIENT-A42A13EFEAB3ITX-INGREDIENT-CEAAF8D42F6C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H38O7/c1-18(2)15-23(28)32-14-10-22-21(16-19(3)27)24(29)20(17-31-7)9-13-26(22,6)12-8-11-25(4,5)33-30/h8-11,14-15,21-22,30H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t21-,22+,26+/m1/s1
Mol Wt
462.5830000000003
Smiles
CC(=CC(=O)OC=CC1C(C(=O)C(=CCC1(C)CC=CC(C)(C)OO)COC)CC(=O)C)C
Mol Log P
4.987400000000004
In Ch Ikey
FLCCFFRXIUCVFQ-KAQDVGGXSA-N
Tcm Name
日本荚蒾
Tcm Name2
RI BEN JIA MI
Mol2 Path
/TCM_database/2007_3d_all/14404.mol2
Reference
4168
Num Hdonors
1
Tcm Name En
Japanese Viburnum
Drug Likeness
0.115
Num Hacceptors
7
Isomeric Smiles
CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)OO)COC)CC(=O)C)C
Canonical Smiles
CC(=CC(=O)OC=CC1C(C(=O)C(=CCC1(C)CC=CC(C)(C)OO)COC)CC(=O)C)C
Molecular Weight
462.260
Molecular Weight
462.6 g/mol
Molecular Formula
C26H38O7
Molecular Formula
C26H38O7
Molecular Formula
C26H38O7
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.115