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
- 21125
- Core Entity Id
- 26667
- Source Entity Count
- 1
- Preferred Name
- Hedysalignan a
- Name En
- Pubchem Id
- 177826641
- Smiles Canonical
- COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CC(CO)OC3=C(C=C(C=C3OC)C4C5COC(C5CO4)C6=CC(=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)OC)OC
- Molecular Formula
- C44H58O21
- Molecular Weight
- 922.9000
- Inchikey
- MTJBCNGRXBOBJD-CCAYUIIZSA-N
- Inchi
- InChI=1S/C44H58O21/c1-54-26-11-20(6-7-25(26)62-43-37(52)35(50)33(48)31(15-46)63-43)39-23-17-60-40(24(23)18-59-39)21-12-29(57-4)41(30(13-21)58-5)61-22(14-45)8-19-9-27(55-2)42(28(10-19)56-3)65-44-38(53)36(51)34(49)32(16-47)64-44/h6-7,9-13,22-24,31-40,43-53H,8,14-18H2,1-5H3/t22?,23?,24?,31-,32-,33-,34-,35+,36+,37-,38-,39?,40?,43-,44+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.1000
- Num H Donors
- 9
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 18
- Drug Likeness
- Polar Surface Area
- 293.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hedysalignan a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hedysalignan a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hedysalignan a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028919
Tcmid
9284
Tcmbank
TCMBANKIN043325
Attributes
Merged source attributes and domain-specific metadata.
Mol2 Path
/TCM_database/2007_3d_all/09285.mol2
Reference
2470
Molecular Formula
C44H58O21
Molecular Formula
C44H58O21