Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35597
- Core Entity Id
- 42755
- Source Entity Count
- 1
- Preferred Name
- Melissic acid
- Name En
- Pubchem Id
- 10471
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C30H60O2
- Molecular Weight
- 452.8080
- Inchikey
- VHOCUJPBKOZGJD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- Cas Id
- 506-50-3
- Ob Score
- 13.2150
- Mol Logp
- 11.0137
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 28
- Drug Likeness
- 0.1200
- Polar Surface Area
- 37.0000
- Molecular Volume
- 374.0000
- Alogp
- 13.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Triacontanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Melissic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melissic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Melissic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melissic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triacontanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Triacontanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triacontanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melissic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Triacontanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Triacontanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
506-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
506-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
HLT2OTQ105
Role
alias
Source
itcmdb_public
Preferred
No
Name
HLT2OTQ105
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002813
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002813
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melissic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melissic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Melissic acid,synthetic
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melissic acid,synthetic
Role
alias
Source
HERB_v2
Preferred
No
Name
TRIACONTANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
TRIACONTANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
myricic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
myricic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Triacontanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Triacontanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
triacontoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
triacontoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melissic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
药用蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU QIAN HU;SHUAN BIAN GUA LOU;YAO YONG PU GONG YING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Dandel ion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
小花酸藤子;漏卢/山防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUA SUAN TENG ZI;HUA DONG LAN CI TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallflower Embelia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Triacontanoic Acid1-Triacontanoic acid506-50-3HLT2OTQ105MFCD00002813Melissic acid,syntheticmyricic acidn-Triacontanoic acidtriacontoic acidMelissic acid A药用蒲公英YU QIAN HU;SHUAN BIAN GUA LOU;YAO YONG PU GONG YINGOfficinal Dandel ion小花酸藤子;漏卢/山防风XIAO HUA SUAN TENG ZI;HUA DONG LAN CI TOUSmallflower Embelia
Cross References
Trusted external identifiers retained for this final record.
Cas
104932-41-4506-50-3
Herb
HBIN034699HBIN034700HBIN037556HBIN046896
Npass
NPC258000NPC76443
Tcmid
1368026229315033209532459
Tcmsp
MOL000515
Sym Map
SMIT03098SMIT27266
Tcm Id
404
Pub Chem
10471
Tcmbank
TCMBANKIN039739TCMBANKIN061140TCMBANKIN051376TCMBANKIN057449
Etcm Ingredient
melissic acid
Itcmdb Generated
ITX-INGREDIENT-2A452E68DF89ITX-INGREDIENT-72BA696CBE36ITX-INGREDIENT-DE6808E4B7F0ITX-INGREDIENT-71B5FD5D3456ITX-INGREDIENT-2453EEDAD3B1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
13
In Ch I
InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)
Mol Wt
452.8080000000004
Cas Id
506-50-3
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
37 Flag
37
C Count
30
Mol Log P
11.01369999999999
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
VHOCUJPBKOZGJD-UHFFFAOYSA-N
Ob Score
13.21513.21508613.21508619
Suppress
0
Tcm Name
双边栝楼
Tcm Name2
SHUANG BIAN GUA LOU
Mol2 Path
/TCM_database/2007_3d_all/13687.mol2
Reference
2, 177, 437, 660
Num Hdonors
1
Tcm Name En
Rosthorn Snakegourd
Num H Donors
1
Drug Likeness
0.12
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Molecule Weight
452.9
Num H Acceptors
2
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
TRIACONTANOIC ACID506-50-3n-Triacontanoic acid1-Triacontanoic acidmyricic acidtriacontoic acidMelissic acid,syntheticMFCD00002813HLT2OTQ105
Molecular Weight
452.460
Molecular Volume
374
Molecular Weight
452.8 g/mol453
Molecular Formula
C30H60O2
Molecular Formula
C30H60O2
Molecular Formula
C30H60O2
Num Rotatable Bonds
28
Num Rotatable Bonds
28
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.120