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
- 28864
- Core Entity Id
- 35270
- Source Entity Count
- 1
- Preferred Name
- Pabularin a
- Name En
- Pubchem Id
- 11124670
- Smiles Canonical
- CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)OC(COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O
- Molecular Formula
- C28H30O13
- Molecular Weight
- 574.5350
- Inchikey
- ISXGHEKJMRQGFQ-CLASKDJUSA-N
- Inchi
- InChI=1S/C28H30O13/c1-13-24(16(30)7-9-35-13)41-27-26(23(33)22(32)19(11-29)39-27)40-20(28(2,3)34)12-37-25-14-4-5-21(31)38-18(14)10-17-15(25)6-8-36-17/h4-10,19-20,22-23,26-27,29,32-34H,11-12H2,1-3H3/t19-,20?,22-,23+,26-,27+/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2223
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pabularin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pabularin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pabularin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
栓翅芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUAN CHI QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Prangos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栓翅芹SHUAN CHI QINCommon Prangos
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038540
Npass
NPC175439
Tcmid
16474
Pub Chem
11124670
Tcmbank
TCMBANKIN048358
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H30O13/c1-13-24(16(30)7-9-35-13)41-27-26(23(33)22(32)19(11-29)39-27)40-20(28(2,3)34)12-37-25-14-4-5-21(31)38-18(14)10-17-15(25)6-8-36-17/h4-10,19-20,22-23,26-27,29,32-34H,11-12H2,1-3H3/t19-,20?,22-,23+,26-,27+/m1/s1
Mol Wt
574.5350000000003
Mol Log P
1.22232
In Ch Ikey
ISXGHEKJMRQGFQ-CLASKDJUSA-N
Tcm Name
栓翅芹
Tcm Name2
SHUAN CHI QIN
Mol2 Path
/TCM_database/2007_3d_all/16485.mol2
Reference
2004
Num Hdonors
4
Tcm Name En
Common Prangos
Drug Likeness
0.209
Num Hacceptors
13
Isomeric Smiles
CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O
Canonical Smiles
CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)OC(COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O
Molecular Weight
574.5 g/mol
Molecular Formula
C28H30O13
Num Rotatable Bonds
9