Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14392
- Core Entity Id
- 19164
- Source Entity Count
- 1
- Preferred Name
- Chuanbeinone
- Name En
- Pubchem Id
- 5315861
- Smiles Canonical
- CC1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C
- Molecular Formula
- C26H41NO2
- Molecular Weight
- 399.6190
- Inchikey
- HACRWLXAPKHHLM-HDMFEEIWSA-N
- Inchi
- InChI=1S/C26H41NO2/c1-15-3-5-17-9-16-4-6-19-20(22(16)14-27(17)13-15)11-23-21(19)12-25(29)24-10-18(28)7-8-26(23,24)2/h15-24,28H,3-14H2,1-2H3/t15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,26+/m0/s1
- Isomeric Smiles
- C[C@H]1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6[C@@]5(CCC(C6)O)C
- Cas Id
- 103530-47-8
- Ob Score
- 41.0705
- Mol Logp
- 4.5254
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6510
- Polar Surface Area
- 41.0000
- Molecular Volume
- 310.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chuanbeinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chuanbeinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chuanbeinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chuanbeinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chuanbeinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chuanbeinone
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Cas
103530-47-8
Herb
HBIN020505
Npass
NPC259398
Tcmid
3630
Tcmsp
MOL009572
Sym Map
SMIT10687
Tcm Id
220925715
Pub Chem
5315861
Tcmbank
TCMBANKIN043711
Etcm Ingredient
Chuanbeinone
Itcmdb Generated
ITX-INGREDIENT-81AD24A4DE20
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C26H41NO2/c1-15-3-5-17-9-16-4-6-19-20(22(16)14-27(17)13-15)11-23-21(19)12-25(29)24-10-18(28)7-8-26(23,24)2/h15-24,28H,3-14H2,1-2H3/t15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,26+/m0/s1
Mol Wt
399.6190000000003
Cas Id
103530-47-8
Smiles
CC1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C
37 Flag
37
C Count
27
Mol Log P
4.525400000000005
N Count
1
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
HACRWLXAPKHHLM-HDMFEEIWSA-N
Ob Score
41.0705009441.07050141.071
Suppress
0
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/川贝母/Fritillaria delavayi/Structure/chuanbeinone.mol2
Num Hdonors
1
Num H Donors
1
Drug Likeness
0.651
Num Hacceptors
3
Isomeric Smiles
C[C@H]1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6[C@@]5(CCC(C6)O)C
Molecule Weight
413.71
Num H Acceptors
3
Canonical Smiles
CC1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C
Molecular Weight
399.310
Molecular Volume
310
Molecular Weight
413.64
Molecular Formula
C26H41NO2
Molecular Formula
C27H43NO2
Molecular Formula
C26H41NO2
Num Rotatable Bonds
0
Num Rotatable Bonds
0
Molecular Polar Surface Area
41
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.651