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
- 32209
- Core Entity Id
- 38989
- Source Entity Count
- 1
- Preferred Name
- Ruscoside
- Name En
- Pubchem Id
- 441894
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)O
- Molecular Formula
- C50H80O23
- Molecular Weight
- 1049.1670
- Inchikey
- PKQGPNNFRIIDFC-MTRMYNQZSA-N
- Inchi
- InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)69-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(13-31(54)49(22,5)25(24)9-10-48(26,32)4)68-47-43(34(56)27(53)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)70-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.4773
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ruscoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ruscoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ruscoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C08910
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08910
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8915
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8915
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108186
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108186
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C08910CHEBI:8915Q27108186
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042646
Tcmid
19059
Pub Chem
441894
Tcmbank
TCMBANKIN033075
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)69-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(13-31(54)49(22,5)25(24)9-10-48(26,32)4)68-47-43(34(56)27(53)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)70-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+/m0/s1
Mol Wt
1049.167
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)O
Mol Log P
-3.477299999999981
In Ch Ikey
PKQGPNNFRIIDFC-MTRMYNQZSA-N
Num Hdonors
14
Drug Likeness
0.075
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)O
Herb Alias Names
C08910CHEBI:8915Q27108186
Molecular Weight
1049.2 g/mol
Molecular Formula
C50H80O23
Molecular Formula
C50H80O23
Num Rotatable Bonds
14