Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27624
- Core Entity Id
- 33889
- Source Entity Count
- 1
- Preferred Name
- Nigroside a
- Name En
- Pubchem Id
- 163021447
- Smiles Canonical
- CC(CCC(=O)OC1CC2C3CCC4CC(CCC4(C3CCC2(C1C(C)O)C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)O)O)O
- Molecular Formula
- C56H94O29
- Molecular Weight
- 1231.3390
- Inchikey
- IQNWMIAMBMYYER-JGXHYXITSA-N
- Inchi
- InChI=1S/C56H94O29/c1-21(19-75-50-44(72)40(68)37(65)30(15-57)79-50)5-8-34(63)78-29-14-27-25-7-6-23-13-24(9-11-55(23,3)26(25)10-12-56(27,4)35(29)22(2)61)77-52-46(74)42(70)47(33(18-60)82-52)83-54-49(85-53-45(73)41(69)38(66)31(16-58)80-53)48(39(67)32(17-59)81-54)84-51-43(71)36(64)28(62)20-76-51/h21-33,35-54,57-62,64-74H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,35+,36+,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51+,52-,53+,54+,55+,56+/m1/s1
- Isomeric Smiles
- C[C@H](CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1[C@H](C)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.9226
- Num H Donors
- 17
- Num H Acceptors
- 29
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigroside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nigroside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nigroside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nigroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nigroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036975
Tcmid
37255
Sym Map
SMIT25727
Pub Chem
163021447
Tcmbank
TCMBANKIN002611
Itcmdb Generated
ITX-INGREDIENT-BD1AF255CBE8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C56H94O29/c1-21(19-75-50-44(72)40(68)37(65)30(15-57)79-50)5-8-34(63)78-29-14-27-25-7-6-23-13-24(9-11-55(23,3)26(25)10-12-56(27,4)35(29)22(2)61)77-52-46(74)42(70)47(33(18-60)82-52)83-54-49(85-53-45(73)41(69)38(66)31(16-58)80-53)48(39(67)32(17-59)81-54)84-51-43(71)36(64)28(62)20-76-51/h21-33,35-54,57-62,64-74H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,35+,36+,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51+,52-,53+,54+,55+,56+/m1/s1
Mol Wt
1231.339000000001
Mol Log P
-5.922599999999996
Version
v2
In Ch Ikey
IQNWMIAMBMYYER-JGXHYXITSA-N
Suppress
0
Num Hdonors
17
Drug Likeness
0.04
Num Hacceptors
29
Isomeric Smiles
C[C@H](CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1[C@H](C)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
Canonical Smiles
CC(CCC(=O)OC1CC2C3CCC4CC(CCC4(C3CCC2(C1C(C)O)C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)O)O)O
Molecular Formula
C56H94O29
Num Rotatable Bonds
20