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
- 13585
- Core Entity Id
- 18271
- Source Entity Count
- 1
- Preferred Name
- Candesalvone b methyl ester
- Name En
- Pubchem Id
- 10429603
- Smiles Canonical
- CC(C)C1=C(C2=C(C(=C1O)O)C(C(CC2=O)C(=C)C)(C)CCC(=O)OC)O
- Molecular Formula
- C21H28O6
- Molecular Weight
- 376.4490
- Inchikey
- DGXNORYLNOBGEV-QKVFXAPYSA-N
- Inchi
- InChI=1S/C21H28O6/c1-10(2)12-9-13(22)16-17(21(12,5)8-7-14(23)27-6)20(26)19(25)15(11(3)4)18(16)24/h11-12,24-26H,1,7-9H2,2-6H3/t12-,21-/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C2=C(C(=C1O)O)[C@@]([C@@H](CC2=O)C(=C)C)(C)CCC(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9164
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Candesalvone B methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Candesalvone b methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Candesalvone b methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
烛台鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHU TAI SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
烛台鼠尾草ZHU TAI SHU WEI CAO
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019538
Tcmid
3068
Pub Chem
10429603
Tcmbank
TCMBANKIN050356
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O6/c1-10(2)12-9-13(22)16-17(21(12,5)8-7-14(23)27-6)20(26)19(25)15(11(3)4)18(16)24/h11-12,24-26H,1,7-9H2,2-6H3/t12-,21-/m0/s1
Mol Wt
376.4490000000001
Mol Log P
3.916400000000004
In Ch Ikey
DGXNORYLNOBGEV-QKVFXAPYSA-N
Tcm Name
烛台鼠尾草
Tcm Name2
ZHU TAI SHU WEI CAO
Mol2 Path
/TCM_database/2007_3d_all/03068.mol2
Reference
5376, 5494
Num Hdonors
3
Drug Likeness
0.311
Num Hacceptors
6
Isomeric Smiles
CC(C)C1=C(C2=C(C(=C1O)O)[C@@]([C@@H](CC2=O)C(=C)C)(C)CCC(=O)OC)O
Canonical Smiles
CC(C)C1=C(C2=C(C(=C1O)O)C(C(CC2=O)C(=C)C)(C)CCC(=O)OC)O
Molecular Formula
C21H28O6
Num Rotatable Bonds
5