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
- 21230
- Core Entity Id
- 26783
- Source Entity Count
- 1
- Preferred Name
- Hentriacontan
- Name En
- Pubchem Id
- 12410
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Molecular Formula
- C31H64
- Molecular Weight
- 436.8530
- Inchikey
- IUJAMGNYPWYUPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 630-04-6
- Ob Score
- 8.0680
- Mol Logp
- 12.3391
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 28
- Drug Likeness
- 0.1070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hentriacontan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hentriacontan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hentriacontan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
630-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
630-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6SDG640HL3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6SDG640HL3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5659
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5659
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0075443
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0075443
Role
alias
Source
HERB_v2
Preferred
No
Name
HENTRIACONTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
HENTRIACONTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 8361
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 8361
Role
alias
Source
itcmdb_public
Preferred
No
Name
Untriacontane
Role
alias
Source
HERB_v2
Preferred
No
Name
Untriacontane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hentriacontane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hentriacontane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hentriacontanone
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hentriacontanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-hentriacontane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hentriacontane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
藏红花水芹; 车前; 双边栝楼; 淫羊藿;日本鹿蹄草;西红柿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA SE SHUI QIN; CHE QIAN;SHUANG BIAN GUA LOU;YIN YANG HUO; RI BEN LU TI CAO;FAN QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HemIock Waterdropwort; Asiatic Plantain; Rosthorn Snakegourd;Shorthorned Epimedium ; Japanese Pyrola; Tomato
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
630-04-66SDG640HL3CHEBI:5659DTXSID0075443HENTRIACONTANEHSDB 8361Untriacontanen-Hentriacontanen-Hentriacontanone藏红花水芹; 车前; 双边栝楼; 淫羊藿;日本鹿蹄草;西红柿ZANG HONG HUA SE SHUI QIN; CHE QIAN;SHUANG BIAN GUA LOU;YIN YANG HUO; RI BEN LU TI CAO;FAN QIEHemIock Waterdropwort; Asiatic Plantain; Rosthorn Snakegourd;Shorthorned Epimedium ; Japanese Pyrola; Tomato
Cross References
Trusted external identifiers retained for this final record.
Cas
630-04-6
Herb
HBIN029046HBIN029047HBIN036865HBIN037555
Npass
NPC26229
Tcmid
325909362
Tcmsp
MOL003304
Sym Map
SMIT05399SMIT15714
Tcm Id
2008023292008122755
Pub Chem
12410
Tcmbank
TCMBANKIN061141TCMBANKIN056065
Etcm Ingredient
Hentriacontane
Itcmdb Generated
ITX-INGREDIENT-3428CBBDD9FEITX-INGREDIENT-487AED6F19AD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
Mol Wt
436.8530000000004
Cas Id
630-04-6
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Mol Log P
12.33909999999998
Version
v1,v2
In Ch Ikey
IUJAMGNYPWYUPM-UHFFFAOYSA-N
Ob Score
8.0688.068057784
Suppress
0
Tcm Name
藏红花水芹; 车前; 双边栝楼; 淫羊藿;日本鹿蹄草;西红柿
Tcm Name2
ZANG HONG HUA SE SHUI QIN; CHE QIAN;SHUANG BIAN GUA LOU;YIN YANG HUO; RI BEN LU TI CAO;FAN QIE
Mol2 Path
/TCM_database/2003_3d_all/3770.mol2
Reference
2658660
Num Hdonors
0
Tcm Name En
HemIock Waterdropwort; Asiatic Plantain; Rosthorn Snakegourd;Shorthorned Epimedium ; Japanese Pyrola; Tomato
Drug Likeness
0.107
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
436.95
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
HENTRIACONTANEn-Hentriacontane630-04-6Untriacontanen-HentriacontanoneCHEBI:56596SDG640HL3DTXSID0075443HSDB 8361
Molecular Weight
436.500
Molecular Weight
436.8 g/mol
Molecule Formula
C31H64
Molecular Formula
C31H64
Molecular Formula
C31H64
Molecular Formula
C31H64
Num Rotatable Bonds
28
Fda Maximum Daily Dose (Fdamdd)
0.053
Quantitative Estimate Of Drug Likeness（Qed）
0.107