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
- 11653
- Core Entity Id
- 16122
- Source Entity Count
- 1
- Preferred Name
- Asparaside b2
- Name En
- Pubchem Id
- 11968863
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
- Molecular Formula
- C50H84O23
- Molecular Weight
- 1053.1990
- Inchikey
- LTOOLRVQEJDNFR-DLMAKPSPSA-N
- Inchi
- InChI=1S/C50H84O23/c1-20(66-44-39(61)36(58)34(56)29(16-51)68-44)8-13-50(64-5)21(2)32-28(73-50)15-26-24-7-6-22-14-23(9-11-48(22,3)25(24)10-12-49(26,32)4)67-45-41(63)38(60)42(31(18-53)70-45)71-47-43(33(55)27(54)19-65-47)72-46-40(62)37(59)35(57)30(17-52)69-46/h20-47,51-63H,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-,46+,47+,48?,49?,50?/m1/s1
- Isomeric Smiles
- CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -2.9094
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparaside B2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparaside b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparaside b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparaside b2
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017119
Npass
NPC107811
Tcmid
1882
Pub Chem
11968863
Tcmbank
TCMBANKIN008179
Etcm Ingredient
Asparaside B2
Itcmdb Generated
ITX-INGREDIENT-33BC1875009E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H84O23/c1-20(66-44-39(61)36(58)34(56)29(16-51)68-44)8-13-50(64-5)21(2)32-28(73-50)15-26-24-7-6-22-14-23(9-11-48(22,3)25(24)10-12-49(26,32)4)67-45-41(63)38(60)42(31(18-53)70-45)71-47-43(33(55)27(54)19-65-47)72-46-40(62)37(59)35(57)30(17-52)69-46/h20-47,51-63H,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-,46+,47+,48?,49?,50?/m1/s1
Mol Wt
1053.199000000001
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
Mol Log P
-2.909399999999979
In Ch Ikey
LTOOLRVQEJDNFR-DLMAKPSPSA-N
Num Hdonors
13
Drug Likeness
0.073
Num Hacceptors
23
Isomeric Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)OC9C(C(C(C(O9)CO)O)O)O)OC
Molecular Weight
1052.540
Molecular Formula
C50H84O23
Molecular Formula
C50H84O23
Molecular Formula
C50H84O23
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.073