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
- 25828
- Core Entity Id
- 31902
- Source Entity Count
- 1
- Preferred Name
- Melissane
- Name En
- Pubchem Id
- 182192
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
- Molecular Formula
- C30H62
- Molecular Weight
- 422.8260
- Inchikey
- NLAGNNORBYGNAV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H62/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)3/h30H,4-29H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 11.8049
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melissane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Melissane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melissane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
土丁桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU DING GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Evolvulus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Methylnonacosane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylnonacosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
34425-19-9
Role
alias
Source
HERB_v2
Preferred
No
Name
34425-19-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID9075080
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID9075080
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isotriacontane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isotriacontane
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000347
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000347
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonacosane, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonacosane, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土丁桂TU DING GUICommon Evolvulus2-Methylnonacosane34425-19-9DTXSID9075080IsotriacontaneLMFA11000347Nonacosane, 2-methyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034698
Npass
NPC295593
Tcmid
13679
Tcm Id
2769
Pub Chem
182192
Tcmbank
TCMBANKIN049218
Etcm Ingredient
Melissane
Itcmdb Generated
ITX-INGREDIENT-4E0E27A6E0F7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H62/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)3/h30H,4-29H2,1-3H3
Mol Wt
422.8260000000003
Mol Log P
11.80489999999998
In Ch Ikey
NLAGNNORBYGNAV-UHFFFAOYSA-N
Tcm Name
土丁桂
Tcm Name2
TU DING GUI
Mol2 Path
/TCM_database/2007_3d_all/13686.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Common Evolvulus
Drug Likeness
0.122
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
Herb Alias Names
2-MethylnonacosaneIsotriacontane34425-19-9Nonacosane, 2-methyl-DTXSID9075080LMFA11000347
Molecular Weight
422.490
Molecular Weight
0
Molecular Formula
C30H62
Molecular Formula
C30H62
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.049
Quantitative Estimate Of Drug Likeness（Qed）
0.122