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
- 11977
- Core Entity Id
- 16480
- Source Entity Count
- 1
- Preferred Name
- Baiyecrystal c
- Name En
- Pubchem Id
- 100937099
- Smiles Canonical
- CCOCC1C2CC(C3C(C2)(C1=O)C4(C(C5C3(CO4)C(CCC5(C)C)OC(=O)C)O)O)OC(=O)C
- Molecular Formula
- C26H38O9
- Molecular Weight
- 494.5810
- Inchikey
- PZNIBXKWESNOBG-GREZWTNBSA-N
- Inchi
- InChI=1S/C26H38O9/c1-6-32-11-16-15-9-17(34-13(2)27)19-24-12-33-26(31,25(19,10-15)21(16)29)22(30)20(24)23(4,5)8-7-18(24)35-14(3)28/h15-20,22,30-31H,6-12H2,1-5H3/t15-,16-,17-,18+,19+,20-,22+,24+,25+,26-/m1/s1
- Isomeric Smiles
- CCOC[C@@H]1[C@@H]2C[C@H]([C@@H]3[C@@](C2)(C1=O)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@H](CCC5(C)C)OC(=O)C)O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.6137
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baiyecrystal C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baiyecrystal c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baiyecrystal c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baiyecrystal c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017532
Tcmid
2118
Pub Chem
100937099
Tcmbank
TCMBANKIN043684
Etcm Ingredient
Baiyecrystal C
Itcmdb Generated
ITX-INGREDIENT-C475B9EE0B4E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H38O9/c1-6-32-11-16-15-9-17(34-13(2)27)19-24-12-33-26(31,25(19,10-15)21(16)29)22(30)20(24)23(4,5)8-7-18(24)35-14(3)28/h15-20,22,30-31H,6-12H2,1-5H3/t15-,16-,17-,18+,19+,20-,22+,24+,25+,26-/m1/s1
Mol Wt
494.5810000000003
Smiles
CCOCC1C2CC(C3C(C2)(C1=O)C4(C(C5C3(CO4)C(CCC5(C)C)OC(=O)C)O)O)OC(=O)C
Mol Log P
1.613699999999999
In Ch Ikey
PZNIBXKWESNOBG-GREZWTNBSA-N
Mol2 Path
/TCM_database/2007_3d_all/02118.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.548
Num Hacceptors
9
Isomeric Smiles
CCOC[C@@H]1[C@@H]2C[C@H]([C@@H]3[C@@](C2)(C1=O)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@H](CCC5(C)C)OC(=O)C)O)O)OC(=O)C
Canonical Smiles
CCOCC1C2CC(C3C(C2)(C1=O)C4(C(C5C3(CO4)C(CCC5(C)C)OC(=O)C)O)O)OC(=O)C
Molecular Weight
492.270
Molecular Formula
C27H40O8
Molecular Formula
C26H38O9
Molecular Formula
C26H38O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.057
Quantitative Estimate Of Drug Likeness（Qed）
0.542