Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26458
- Core Entity Id
- 32597
- Source Entity Count
- 1
- Preferred Name
- Miliacin
- Name En
- Pubchem Id
- 15560540
- Smiles Canonical
- CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC)C)C)C)C)C
- Molecular Formula
- C31H52O
- Molecular Weight
- 440.7560
- Inchikey
- YZBNXQLCEJJXSC-LZBBLKFASA-N
- Inchi
- InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3/t21-,23+,24-,25+,28-,29+,30-,31-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.8230
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Miliacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Miliacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
miliacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3.BETA.)-3-METHOXYOLEAN-18-ENE
Role
alias
Source
HERB_v2
Preferred
No
Name
(3.BETA.)-3-METHOXYOLEAN-18-ENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3 beta-methoxyolean-18-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Methoxyolean-18-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4V0WZN086V
Role
alias
Source
itcmdb_public
Preferred
No
Name
4V0WZN086V
Role
alias
Source
HERB_v2
Preferred
No
Name
5945-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5945-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-18-ene, 3-methoxy-, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-18-ene, 3-methoxy-, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Panicol
Role
alias
Source
HERB_v2
Preferred
No
Name
Panicol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4V0WZN086V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4V0WZN086V
Role
alias
Source
itcmdb_public
Preferred
No
Name
黍米
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHU MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broomcorn MiIIet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3.BETA.)-3-METHOXYOLEAN-18-ENE3 beta-methoxyolean-18-ene3beta-Methoxyolean-18-ene4V0WZN086V5945-45-9Olean-18-ene, 3-methoxy-, (3beta)-PanicolUNII-4V0WZN086V黍米SHU MIBroomcorn MiIIet
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035523
Tcmid
14843
Pub Chem
1556054021776539
Tcmbank
TCMBANKIN029933TCMBANKIN056661
Itcmdb Generated
ITX-INGREDIENT-F003E53A5FF7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3/t21-,23+,24-,25+,28-,29+,30-,31-/m1/s1
Mol Wt
440.7560000000003
Smiles
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC)C)C)C)C)C
Mol Log P
8.823000000000004
In Ch Ikey
YZBNXQLCEJJXSC-LZBBLKFASA-N
Tcm Name
黍米
Tcm Name2
SHU MI
Mol2 Path
/TCM_database/2003_3d_all/5923.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Broomcorn MiIIet
Drug Likeness
0.37
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C
Canonical Smiles
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC)C)C)C)C)C
Herb Alias Names
5945-45-94V0WZN086V3beta-Methoxyolean-18-eneUNII-4V0WZN086V3 beta-methoxyolean-18-eneOlean-18-ene, 3-methoxy-, (3beta)-(3.BETA.)-3-METHOXYOLEAN-18-ENEPanicolOLEAN-18-ENE, 3-METHOXY-, (3.BETA.)-
Molecular Weight
440.7 g/mol
Molecular Formula
C31H52O
Molecular Formula
C31H52O
Num Rotatable Bonds
1