Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14433
- Core Entity Id
- 19209
- Source Entity Count
- 1
- Preferred Name
- Cimiaceroside b
- Name En
- Pubchem Id
- 101943862
- Smiles Canonical
- CC1C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)OC8(C1OC(C8O)(C)C)O
- Molecular Formula
- C35H56O9
- Molecular Weight
- 620.8240
- Inchikey
- RQTXEZTYXQREQG-CFLGINFBSA-N
- Inchi
- InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18?,19-,20-,21?,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,34-,35-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45C3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1214
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cimiaceroside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cimiaceroside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cimiaceroside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cimiaceroside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cimicifuga sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NSC-708937
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC708937
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cimicifuga sp.NSC-708937NSC708937
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020547
Tcmid
3649
Pub Chem
101943862398801
Tcmbank
TCMBANKIN048421
Etcm Ingredient
Cimiaceroside B
Itcmdb Generated
ITX-INGREDIENT-6CDBEF02CE9C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18?,19-,20-,21?,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,34-,35-/m0/s1
Mol Wt
620.8240000000003
Mol Log P
3.121400000000003
In Ch Ikey
RQTXEZTYXQREQG-CFLGINFBSA-N
Tcm Name2
Cimicifuga sp.
Mol2 Path
/TCM_database/2007_3d_all/03649.mol2
Reference
1521, 4291, 4330
Num Hdonors
5
Drug Likeness
0.295
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45C3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O
Canonical Smiles
CC1C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)OC8(C1OC(C8O)(C)C)O
Herb Alias Names
NSC708937NSC-708937
Molecular Weight
620.390
Molecular Weight
620.8 g/mol
Molecular Formula
C35H56O9
Molecular Formula
C35H56O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.678
Quantitative Estimate Of Drug Likeness（Qed）
0.295