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
- 20851
- Core Entity Id
- 26358
- Source Entity Count
- 1
- Preferred Name
- Gycomoside iv
- Name En
- Pubchem Id
- 11968527
- Smiles Canonical
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)CO
- Molecular Formula
- C48H82O20
- Molecular Weight
- 979.1640
- Inchikey
- VQJBVRBUOXVWHH-SJLFHIKFSA-N
- Inchi
- InChI=1S/C48H82O20/c1-21(17-49)9-8-12-47(6,68-43-40(62)37(59)34(56)26(66-43)20-63-41-38(60)35(57)32(54)24(18-50)64-41)22-10-13-46(5)31(22)23(52)15-28-45(46,4)14-11-27-44(2,3)30(16-29(53)48(27,28)7)67-42-39(61)36(58)33(55)25(19-51)65-42/h9,22-43,49-62H,8,10-20H2,1-7H3/b21-9+/t22?,23?,24-,25-,26-,27?,28?,29?,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45?,46?,47?,48?/m1/s1
- Isomeric Smiles
- C/C(=C\CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)/CO
- Cas Id
- Ob Score
- Mol Logp
- -2.0836
- Num H Donors
- 14
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gycomoside Iv
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gycomoside iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gycomoside iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gycomoside iv
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028567
Tcmid
9096
Sym Map
SMIT24331
Pub Chem
11968527
Tcmbank
TCMBANKIN007382
Itcmdb Generated
ITX-INGREDIENT-2AFC8E87C5EC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C48H82O20/c1-21(17-49)9-8-12-47(6,68-43-40(62)37(59)34(56)26(66-43)20-63-41-38(60)35(57)32(54)24(18-50)64-41)22-10-13-46(5)31(22)23(52)15-28-45(46,4)14-11-27-44(2,3)30(16-29(53)48(27,28)7)67-42-39(61)36(58)33(55)25(19-51)65-42/h9,22-43,49-62H,8,10-20H2,1-7H3/b21-9+/t22?,23?,24-,25-,26-,27?,28?,29?,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45?,46?,47?,48?/m1/s1
Mol Wt
979.1640000000008
Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)CO
Mol Log P
-2.083599999999989
Version
v2
In Ch Ikey
VQJBVRBUOXVWHH-SJLFHIKFSA-N
Suppress
0
Num Hdonors
14
Drug Likeness
0.066
Num Hacceptors
20
Isomeric Smiles
C/C(=C\CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)/CO
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)CO
Molecular Formula
C48H82O20
Molecular Formula
C48H82O20
Num Rotatable Bonds
14