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
- 485
- Core Entity Id
- 3733
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydroixocarpalactone b
- Name En
- Pubchem Id
- 163184137
- Smiles Canonical
- CC1C(C2(C(C(C3C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)CCC7O)C)O6)C)(C)O)O)OC1=O)C
- Molecular Formula
- C28H40O8
- Molecular Weight
- 504.6200
- Inchikey
- LXDDGNRTELHLEX-JSAVSUPBSA-N
- Inchi
- InChI=1S/C28H40O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h12-17,19-21,23,30,32-33H,6-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21+,23+,24+,25+,26-,27-,28+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@]2([C@H]([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)CC[C@@H]7O)C)O6)C)(C)O)O)OC1=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9624
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydroixocarpalactone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydroixocarpalactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydroixocarpalactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
费城酸浆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI CHENG SUAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Philadelphia Groundcherry*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
费城酸浆FEI CHENG SUAN JIANGPhiladelphia Groundcherry*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004023
Tcmid
5656
Pub Chem
163184137
Tcmbank
TCMBANKIN048560
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h12-17,19-21,23,30,32-33H,6-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21+,23+,24+,25+,26-,27-,28+/m1/s1
Mol Wt
504.6200000000003
Mol Log P
1.9624
In Ch Ikey
LXDDGNRTELHLEX-JSAVSUPBSA-N
Tcm Name
费城酸浆
Tcm Name2
FEI CHENG SUAN JIANG
Mol2 Path
/TCM_database/2007_3d_all/05657.mol2
Reference
4337
Num Hdonors
3
Tcm Name En
Philadelphia Groundcherry*
Drug Likeness
0.338
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1[C@H]([C@@]2([C@H]([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)CC[C@@H]7O)C)O6)C)(C)O)O)OC1=O)C
Canonical Smiles
CC1C(C2(C(C(C3C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)CCC7O)C)O6)C)(C)O)O)OC1=O)C
Molecular Formula
C28H40O8
Num Rotatable Bonds
0