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
- 15183
- Core Entity Id
- 20041
- Source Entity Count
- 1
- Preferred Name
- Cordiaketal a
- Name En
- Pubchem Id
- 101109197
- Smiles Canonical
- CC1C(C2C3=CCC4C(C3(CCC2(C(C1OC(=O)C)O)C=O)C)(CCC5C46CCC(C5(C)C)(OC6)O)C)C
- Molecular Formula
- C32H48O6
- Molecular Weight
- 528.7300
- Inchikey
- BUWLDTBBLCMHLK-UQJMOKCCSA-N
- Inchi
- InChI=1S/C32H48O6/c1-18-19(2)25(38-20(3)34)26(35)30(16-33)13-12-28(6)21(24(18)30)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-14-31(22,23)17-37-32/h8,16,18-19,22-26,35-36H,9-15,17H2,1-7H3/t18-,19-,22-,23-,24-,25+,26+,28+,29+,30-,31+,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0542
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cordiaketal A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cordiaketal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cordiaketal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
多穗破布木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO SUI PO BU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyspike Cordia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
多穗破布木DUO SUI PO BU MUManyspike Cordia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021447
Tcmid
4039
Pub Chem
101109197
Tcmbank
TCMBANKIN038300
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H48O6/c1-18-19(2)25(38-20(3)34)26(35)30(16-33)13-12-28(6)21(24(18)30)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-14-31(22,23)17-37-32/h8,16,18-19,22-26,35-36H,9-15,17H2,1-7H3/t18-,19-,22-,23-,24-,25+,26+,28+,29+,30-,31+,32-/m0/s1
Mol Wt
528.7300000000004
Mol Log P
5.054200000000006
In Ch Ikey
BUWLDTBBLCMHLK-UQJMOKCCSA-N
Tcm Name
多穗破布木
Tcm Name2
DUO SUI PO BU MU
Mol2 Path
/TCM_database/2007_3d_all/04039.mol2
Reference
4106
Num Hdonors
2
Tcm Name En
Manyspike Cordia*
Drug Likeness
0.296
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C
Canonical Smiles
CC1C(C2C3=CCC4C(C3(CCC2(C(C1OC(=O)C)O)C=O)C)(CCC5C46CCC(C5(C)C)(OC6)O)C)C
Molecular Weight
528.7 g/mol
Molecular Formula
C32H48O6
Num Rotatable Bonds
2