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
- 29344
- Core Entity Id
- 35801
- Source Entity Count
- 1
- Preferred Name
- Pentacosane
- Name En
- Pubchem Id
- 12406
- 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])[H]
- Molecular Formula
- C25H52
- Molecular Weight
- 352.6910
- Inchikey
- YKNWIILGEFFOPE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 629-99-2
- Ob Score
- 8.2490
- Mol Logp
- 9.9985
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.1700
- Polar Surface Area
- 0.0000
- Molecular Volume
- 302.0000
- Alogp
- 12.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pentacosane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pentacosane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pentacosane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pentacosane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白前;蒲黄;路边青;狭叶香蒲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii;PU HUANG;LU BIAN QING;XIA YE XIANG PU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii;Longbract Cattail Pollen;Manyflower Glorybower Leaf;Narrowleaf Cattail Pollen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
629-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
629-99-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-36478
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-36478
Role
alias
Source
HERB_v2
Preferred
No
Name
BON9H94Y8V
Role
alias
Source
itcmdb_public
Preferred
No
Name
BON9H94Y8V
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-123-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-123-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009353
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009353
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 158663
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-158663
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-BON9H94Y8V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-BON9H94Y8V
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentacosane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentacosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白前;蒲黄;路边青;狭叶香蒲Cynanchum stauntonii;PU HUANG;LU BIAN QING;XIA YE XIANG PUCynanchum stauntonii;Longbract Cattail Pollen;Manyflower Glorybower Leaf;Narrowleaf Cattail Pollen629-99-2AI3-36478BON9H94Y8VEINECS 211-123-6MFCD00009353NSC 158663NSC-158663UNII-BON9H94Y8Vn-Pentacosane9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
629-99-2
Herb
HBIN039126HBIN037482
Npass
NPC90232
Tcmid
1680923492
Tcmsp
MOL002376
Sym Map
SMIT04631SMIT17126SMIT18377
Tcm Id
197823489
Pub Chem
12406
Tcmbank
TCMBANKIN057820TCMBANKIN061131
Itcmdb Generated
ITX-INGREDIENT-B66D52CECD1C
Attributes
Merged source attributes and domain-specific metadata.
Alog P
12
In Ch I
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
Mol Wt
352.6910000000001
Cas Id
629-99-2
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])[H]
37 Flag
37
C Count
25
Mol Log P
9.998499999999995
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YKNWIILGEFFOPE-UHFFFAOYSA-N
Ob Score
8.2498.249355127
Suppress
1
Tcm Name
白前;蒲黄;路边青;狭叶香蒲
Tcm Name2
Cynanchum stauntonii;PU HUANG;LU BIAN QING;XIA YE XIANG PU
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/Pentacosane.mol2
Reference
2660
Num Hdonors
0
Tcm Name En
Cynanchum stauntonii;Longbract Cattail Pollen;Manyflower Glorybower Leaf;Narrowleaf Cattail Pollen
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Num H Donors
0
Drug Likeness
0.17
Num Hacceptors
0
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
352.77
Num H Acceptors
0
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
n-Pentacosane629-99-2UNII-BON9H94Y8VBON9H94Y8VEINECS 211-123-6MFCD00009353NSC 158663NSC-158663AI3-36478
Molecular Volume
302
Molecular Weight
353
Molecular Formula
C25H52
Molecular Formula
C25H52
Num Rotatable Bonds
22
Link Ingredient Id
4631.0
Num Rotatable Bonds
22
Molecular Polar Surface Area
0