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
- 11677
- Core Entity Id
- 16149
- Source Entity Count
- 1
- Preferred Name
- Aspidoside a
- Name En
- Pubchem Id
- 24883752
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC17CCC(=C)CO7
- Molecular Formula
- C33H52O12
- Molecular Weight
- 640.7670
- Inchikey
- XBJXKPFBJMQGQF-PFECIDEUSA-N
- Inchi
- InChI=1S/C33H52O12/c1-14-5-10-33(42-13-14)15(2)21-19(44-33)11-18-16-6-9-32(45-29-26(39)23(36)22(35)20(12-34)43-29)28(41)25(38)24(37)27(40)31(32,4)17(16)7-8-30(18,21)3/h15-29,34-41H,1,5-13H2,2-4H3/t15?,16?,17?,18?,19?,20-,21?,22-,23+,24?,25?,26-,27?,28?,29+,30?,31?,32?,33-/m1/s1
- Isomeric Smiles
- CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@]17CCC(=C)CO7
- Cas Id
- Ob Score
- Mol Logp
- -0.4346
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aspidoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aspidoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aspidoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017153
Tcmid
1902
Pub Chem
24883752
Tcmbank
TCMBANKIN026600
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H52O12/c1-14-5-10-33(42-13-14)15(2)21-19(44-33)11-18-16-6-9-32(45-29-26(39)23(36)22(35)20(12-34)43-29)28(41)25(38)24(37)27(40)31(32,4)17(16)7-8-30(18,21)3/h15-29,34-41H,1,5-13H2,2-4H3/t15?,16?,17?,18?,19?,20-,21?,22-,23+,24?,25?,26-,27?,28?,29+,30?,31?,32?,33-/m1/s1
Mol Wt
640.7669999999998
Smiles
CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC17CCC(=C)CO7
Mol Log P
-0.4345999999999977
In Ch Ikey
XBJXKPFBJMQGQF-PFECIDEUSA-N
Num Hdonors
8
Drug Likeness
0.147
Num Hacceptors
12
Isomeric Smiles
CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@]17CCC(=C)CO7
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC17CCC(=C)CO7
Molecular Formula
C33H52O12
Molecular Formula
C33H52O12
Num Rotatable Bonds
3