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
- 11643
- Core Entity Id
- 16111
- Source Entity Count
- 1
- Preferred Name
- Asparanin b5
- Name En
- Pubchem Id
- 163183853
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)OC9C(C(C(C(O9)C)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C50H82O21
- Molecular Weight
- 1019.1850
- Inchikey
- QNJFMLSHQKNGEF-SNNMPMIESA-N
- Inchi
- InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-28(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-45-41(60)38(57)35(54)30(68-45)18-62-44-40(59)36(55)31(19-63-44)69-47-43(39(58)33(52)22(3)65-47)70-46-42(61)37(56)34(53)29(16-51)67-46/h20-47,51-61H,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
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -1.2427
- Num H Donors
- 11
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin B5
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparanin b5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparanin b5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparanin b5
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017109
Npass
NPC177206
Tcmid
1873
Pub Chem
163183853
Tcmbank
TCMBANKIN001685
Etcm Ingredient
Asparanin B5
Itcmdb Generated
ITX-INGREDIENT-BCF917975B37
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-28(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-45-41(60)38(57)35(54)30(68-45)18-62-44-40(59)36(55)31(19-63-44)69-47-43(39(58)33(52)22(3)65-47)70-46-42(61)37(56)34(53)29(16-51)67-46/h20-47,51-61H,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
1019.185000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)OC9C(C(C(C(O9)C)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1
Mol Log P
-1.242699999999988
In Ch Ikey
QNJFMLSHQKNGEF-SNNMPMIESA-N
Num Hdonors
11
Drug Likeness
0.114
Num Hacceptors
21
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)OC9C(C(C(C(O9)C)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1
Molecular Weight
1018.530
Molecular Formula
C50H82O21
Molecular Formula
C50H82O21
Molecular Formula
C50H82O21
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.114