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
- 29690
- Core Entity Id
- 36184
- Source Entity Count
- 1
- Preferred Name
- Phlogacanthoside b
- Name En
- Pubchem Id
- 11167789
- Smiles Canonical
- CC1=C2C(CC3=C(C2=O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)O)C)OC1=O
- Molecular Formula
- C26H36O9
- Molecular Weight
- 492.5650
- Inchikey
- GVSBVIDYKKDTET-DUYHXFDGSA-N
- Inchi
- InChI=1S/C26H36O9/c1-12-18-15(34-23(12)32)9-14-13(19(18)28)5-6-17-25(2,7-4-8-26(14,17)3)11-33-24-22(31)21(30)20(29)16(10-27)35-24/h15-17,20-22,24,27,29-31H,4-11H2,1-3H3/t15-,16-,17-,20-,21+,22-,24-,25+,26+/m1/s1
- Isomeric Smiles
- CC1=C2[C@@H](CC3=C(C2=O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- 0.9207
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlogacanthoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phlogacanthoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phlogacanthoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlogacanthoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
火焰花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO YAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curvedflower Phlogacanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
火焰花HUO YAN HUACurvedflower Phlogacanthus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039569
Npass
NPC2870
Tcmid
17148
Pub Chem
11167789
Tcmbank
TCMBANKIN044691
Etcm Ingredient
Phlogacanthoside B
Itcmdb Generated
ITX-INGREDIENT-6D7CC18600DF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O9/c1-12-18-15(34-23(12)32)9-14-13(19(18)28)5-6-17-25(2,7-4-8-26(14,17)3)11-33-24-22(31)21(30)20(29)16(10-27)35-24/h15-17,20-22,24,27,29-31H,4-11H2,1-3H3/t15-,16-,17-,20-,21+,22-,24-,25+,26+/m1/s1
Mol Wt
492.5650000000001
Mol Log P
0.9206999999999994
In Ch Ikey
GVSBVIDYKKDTET-DUYHXFDGSA-N
Tcm Name
火焰花
Tcm Name2
HUO YAN HUA
Mol2 Path
/TCM_database/2007_3d_all/17162.mol2
Reference
4799
Num Hdonors
4
Tcm Name En
Curvedflower Phlogacanthus
Drug Likeness
0.421
Num Hacceptors
9
Isomeric Smiles
CC1=C2[C@@H](CC3=C(C2=O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC1=O
Canonical Smiles
CC1=C2C(CC3=C(C2=O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)O)C)OC1=O
Molecular Weight
492.240
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.171
Quantitative Estimate Of Drug Likeness（Qed）
0.376