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
- 11646
- Core Entity Id
- 16114
- Source Entity Count
- 1
- Preferred Name
- Asparanin b7
- Name En
- Pubchem Id
- 5320696
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7CC(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C45H74O16
- Molecular Weight
- 871.0710
- Inchikey
- FKBDIUQIAKVJQG-IEBMCJGCSA-N
- Inchi
- InChI=1S/C45H74O16/c1-20-8-13-45(54-19-20)21(2)33-29(61-45)15-27-25-7-6-23-14-24(9-11-43(23,4)26(25)10-12-44(27,33)5)56-32-16-28(48)39(31(18-47)57-32)59-42-40(37(52)34(49)22(3)55-42)60-41-38(53)36(51)35(50)30(17-46)58-41/h20-42,46-53H,6-19H2,1-5H3/t20?,21?,22-,23?,24?,25?,26?,27?,28+,29?,30+,31+,32+,33?,34+,35+,36-,37+,38+,39-,40+,41-,42-,43?,44?,45?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C[C@@H](O[C@@H]2CO)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C8(O7)CCC(CO8)C)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3232
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin B7
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparanin b7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asparanin b7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
asparanin b7
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017111
Npass
NPC302398
Tcmid
1875
Pub Chem
5320696
Tcmbank
TCMBANKIN018341
Etcm Ingredient
Asparanin B7
Itcmdb Generated
ITX-INGREDIENT-D0EE1E3A6593
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H74O16/c1-20-8-13-45(54-19-20)21(2)33-29(61-45)15-27-25-7-6-23-14-24(9-11-43(23,4)26(25)10-12-44(27,33)5)56-32-16-28(48)39(31(18-47)57-32)59-42-40(37(52)34(49)22(3)55-42)60-41-38(53)36(51)35(50)30(17-46)58-41/h20-42,46-53H,6-19H2,1-5H3/t20?,21?,22-,23?,24?,25?,26?,27?,28+,29?,30+,31+,32+,33?,34+,35+,36-,37+,38+,39-,40+,41-,42-,43?,44?,45?/m0/s1
Mol Wt
871.0710000000006
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7CC(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
Mol Log P
1.323200000000004
In Ch Ikey
FKBDIUQIAKVJQG-IEBMCJGCSA-N
Num Hdonors
8
Drug Likeness
0.161
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C[C@@H](O[C@@H]2CO)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C8(O7)CCC(CO8)C)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7CC(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
Molecular Weight
870.500
Molecular Formula
C45H74O16
Molecular Formula
C45H74O16
Molecular Formula
C45H74O16
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.324
Quantitative Estimate Of Drug Likeness（Qed）
0.161