Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21232
- Core Entity Id
- 26785
- Source Entity Count
- 1
- Preferred Name
- Hentriacontanol-6
- Name En
- Pubchem Id
- 5318007
- Smiles Canonical
- C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([ H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
- Molecular Formula
- C31H64O
- Molecular Weight
- 452.8520
- Inchikey
- BTIPNGPHUGUYAR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H64O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-31(32)29-27-6-4-2/h31-32H,3-30H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O
- Cas Id
- 96850-32-7
- Ob Score
- 11.0586
- Mol Logp
- 11.3099
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 28
- Drug Likeness
- 0.1170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hentriacontanol-6
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hentriacontanol-6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hentriacontanol-6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hentriacontanol-6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hentriacontanol-6
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
蒲黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longbract Cattail Pollen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-Hentriacontanol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hentriacontanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
96850-32-7
Role
alias
Source
HERB_v2
Preferred
No
Name
96850-32-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BTIPNGPHUGUYAR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
BTIPNGPHUGUYAR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40415730
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415730
Role
alias
Source
itcmdb_public
Preferred
No
Name
hentriacontan-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
hentriacontan-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hentriacontanol-6;6-hentriacontanol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
蒲黄PU HUANGLongbract Cattail Pollen6-Hentriacontanol96850-32-7BTIPNGPHUGUYAR-UHFFFAOYSA-NDTXSID40415730hentriacontan-6-olHentriacontanol-6;6-hentriacontanol
Cross References
Trusted external identifiers retained for this final record.
Cas
96850-32-7
Herb
HBIN029050HBIN012373
Npass
NPC140939
Tcmid
9363
Tcmsp
MOL004420
Sym Map
SMIT06344SMIT15715
Tcm Id
227567559
Pub Chem
5318007
Tcmbank
TCMBANKIN054804TCMBANKIN061135
Etcm Ingredient
Hentriacontanol-6
Itcmdb Generated
ITX-INGREDIENT-38C9682EE3FCITX-INGREDIENT-E96FF59B72F5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H64O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-31(32)29-27-6-4-2/h31-32H,3-30H2,1-2H3
Mol Wt
452.8520000000004
Cas Id
96850-32-7
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([
H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Mol Log P
11.30989999999999
Version
v1,v2
In Ch Ikey
BTIPNGPHUGUYAR-UHFFFAOYSA-N
Ob Score
11.0585961911.059
Suppress
1
Tcm Name
蒲黄
Tcm Name2
PU HUANG
Mol2 Path
/TCM_database/2003_3d_all/3771.mol2
Reference
2
Num Hdonors
1
Tcm Name En
Longbract Cattail Pollen
Drug Likeness
0.117
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O
Molecule Weight
452.95
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O
Herb Alias Names
6-Hentriacontanolhentriacontan-6-ol96850-32-7DTXSID40415730BTIPNGPHUGUYAR-UHFFFAOYSA-N
Molecular Weight
452.500
Molecular Weight
452.8 g/mol
Molecule Formula
C31H64O
Molecular Formula
C31H64O
Molecular Formula
C31H64O
Molecular Formula
C31H64O
Num Rotatable Bonds
28
Link Ingredient Id
6344.0
Fda Maximum Daily Dose (Fdamdd)
0.296
Quantitative Estimate Of Drug Likeness（Qed）
0.117