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
- 11642
- Core Entity Id
- 16109
- Source Entity Count
- 1
- Preferred Name
- Asparanin b4
- Name En
- Pubchem Id
- 24893062
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)OC1
- Molecular Formula
- C38H62O12
- Molecular Weight
- 710.9020
- Inchikey
- SZKBNQQHAJTPTG-UAHSGVCYSA-N
- Inchi
- InChI=1S/C38H62O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-33(31(43)30(42)27(15-39)48-35)49-34-32(44)29(41)25(40)17-45-34/h18-35,39-44H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25-,26?,27-,28?,29+,30-,31+,32-,33-,34+,35-,36?,37?,38?/m1/s1
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 2.0813
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asparanin B4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asparanin b4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asparanin b4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asparanin b4
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017108
Npass
NPC283681
Tcmid
1872
Pub Chem
24893062
Tcmbank
TCMBANKIN030448
Etcm Ingredient
Asparanin B4
Itcmdb Generated
ITX-INGREDIENT-E51CE21D2F2F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H62O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-33(31(43)30(42)27(15-39)48-35)49-34-32(44)29(41)25(40)17-45-34/h18-35,39-44H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25-,26?,27-,28?,29+,30-,31+,32-,33-,34+,35-,36?,37?,38?/m1/s1
Mol Wt
710.9020000000003
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)OC1
Mol Log P
2.081300000000001
In Ch Ikey
SZKBNQQHAJTPTG-UAHSGVCYSA-N
Num Hdonors
6
Drug Likeness
0.23
Num Hacceptors
12
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)OC1
Molecular Weight
710.420
Molecular Formula
C38H62O12
Molecular Formula
C38H62O12
Molecular Formula
C38H62O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.156
Quantitative Estimate Of Drug Likeness（Qed）
0.230