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
- 11647
- Core Entity Id
- 16115
- Source Entity Count
- 1
- Preferred Name
- Asparanin b8
- Name En
- Pubchem Id
- 11968851
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
- Molecular Formula
- C51H86O23
- Molecular Weight
- 1067.2260
- Inchikey
- RUDLWMJWHAKFEC-ZQQMCLRFSA-N
- Inchi
- InChI=1S/C51H86O23/c1-20(66-45-41(63)37(59)34(56)29(17-52)69-45)9-14-51(65-6)21(2)32-28(74-51)16-27-25-8-7-23-15-24(10-12-49(23,4)26(25)11-13-50(27,32)5)68-47-42(64)39(61)43(31(19-54)71-47)72-48-44(38(60)35(57)30(18-53)70-48)73-46-40(62)36(58)33(55)22(3)67-46/h20-48,52-64H,7-19H2,1-6H3/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+,46-,47+,48-,49?,50?,51?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C(O8)(CCC(C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)C)C)C)CO)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5209
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin B8
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparanin b8
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparanin b8
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparanin b8
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017112
Npass
NPC56142
Tcmid
1876
Pub Chem
11968851
Tcmbank
TCMBANKIN011792
Etcm Ingredient
Asparanin B8
Itcmdb Generated
ITX-INGREDIENT-F422131E0299
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H86O23/c1-20(66-45-41(63)37(59)34(56)29(17-52)69-45)9-14-51(65-6)21(2)32-28(74-51)16-27-25-8-7-23-15-24(10-12-49(23,4)26(25)11-13-50(27,32)5)68-47-42(64)39(61)43(31(19-54)71-47)72-48-44(38(60)35(57)30(18-53)70-48)73-46-40(62)36(58)33(55)22(3)67-46/h20-48,52-64H,7-19H2,1-6H3/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+,46-,47+,48-,49?,50?,51?/m0/s1
Mol Wt
1067.226000000001
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
Mol Log P
-2.520899999999985
In Ch Ikey
RUDLWMJWHAKFEC-ZQQMCLRFSA-N
Num Hdonors
13
Drug Likeness
0.075
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C(O8)(CCC(C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)C)C)C)CO)CO)O)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
Molecular Weight
1066.560
Molecular Formula
C51H86O23
Molecular Formula
C51H86O23
Molecular Formula
C51H86O23
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.075