Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Experiment: 1Ingredient: 1Meta-analysis: 2Reference: 9Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36549
- Core Entity Id
- 43819
- Source Entity Count
- 1
- Preferred Name
- Vitamin k2
- Name En
- Pubchem Id
- 13728967
- Smiles Canonical
- CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
- Molecular Formula
- C31H40O2
- Molecular Weight
- 444.6590
- Inchikey
- DKHGMERMDICWDU-IFQAVNAMSA-N
- Inchi
- InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20-
- Isomeric Smiles
- CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.9179
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vitamin K2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vitamin k2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin k2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vitamin k2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
65061-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
65061-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8703544
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8703544
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Vitamin K2
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Vitamin K2
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Vitamin K2(20)
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Vitamin K2(20)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedione65061-19-0SCHEMBL8703544cis-Vitamin K2cis-Vitamin K2(20)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048069
Npass
NPC68016
Tcmid
22547
Tcm Id
1470114702
Pub Chem
13728967
Tcmbank
TCMBANKIN000031
Drug Bank
DB14936
Etcm Ingredient
Vitamin K2
Itcmdb Generated
ITX-INGREDIENT-29E4F7D87BF2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20-
Mol Wt
444.6590000000003
Smiles
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Mol Log P
8.917900000000001
In Ch Ikey
DKHGMERMDICWDU-IFQAVNAMSA-N
Num Hdonors
0
Drug Likeness
0.319
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Canonical Smiles
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Herb Alias Names
cis-Vitamin K2SCHEMBL8703544(Z,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedionecis-Vitamin K2(20)65061-19-0
Molecular Weight
580.430
Molecular Weight
444.6 g/mol
Molecular Formula
C41H56O2
Molecular Formula
C31H40O2
Molecular Formula
C31H40O2
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.968
Quantitative Estimate Of Drug Likeness（Qed）
0.118