Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29688
- Core Entity Id
- 36182
- Source Entity Count
- 1
- Preferred Name
- Phlogacantholide c
- Name En
- Pubchem Id
- 11450401
- Smiles Canonical
- CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)CO)C)OC1=O
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- YTFCPUQQLYHDRF-CTZQRVGRSA-N
- Inchi
- InChI=1S/C20H28O4/c1-11-16-14(24-18(11)23)9-13-12(17(16)22)5-6-15-19(2,10-21)7-4-8-20(13,15)3/h14-15,17,21-22H,4-10H2,1-3H3/t14-,15-,17-,19+,20+/m1/s1
- Isomeric Smiles
- CC1=C2[C@@H](CC3=C([C@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- 2.8883
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlogacantholide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phlogacantholide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phlogacantholide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phlogacantholide c
Role
preferred
Source
HERB_v2
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
Name
Phlogacantholide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phlogacantholide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phlogacantholide b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
火焰花HUO YAN HUACurvedflower PhlogacanthusPhlogacantholide B7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039567HBIN039566
Tcmid
1714617145
Pub Chem
1145040172797281
Tcmbank
TCMBANKIN018800TCMBANKIN059809TCMBANKIN046053
Etcm Ingredient
Phlogacantholide CPhlogacantholide B
Itcmdb Generated
ITX-INGREDIENT-7E56F9D40D34ITX-INGREDIENT-FFB2ED7EF7B8ITX-INGREDIENT-D0EE636BB877
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O4/c1-11-16-14(24-18(11)23)9-13-12(17(16)22)5-6-15-19(2,10-21)7-4-8-20(13,15)3/h14-15,17,21-22H,4-10H2,1-3H3/t14-,15-,17-,19+,20+/m1/s1
Mol Wt
332.44
Smiles
CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)CO)C)OC1=O
Mol Log P
2.888300000000001
In Ch Ikey
YTFCPUQQLYHDRF-CTZQRVGRSA-N
Tcm Name
火焰花
Tcm Name2
HUO YAN HUA
Mol2 Path
/TCM_database/2007_3d_all/17160.mol2
Reference
4799
Num Hdonors
2
Tcm Name En
Curvedflower Phlogacanthus
Drug Likeness
0.572
Num Hacceptors
4
Isomeric Smiles
CC1=C2[C@@H](CC3=C([C@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC1=O
Canonical Smiles
CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)CO)C)OC1=O
Molecular Weight
332.200
Molecular Weight
332.4 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.273
Quantitative Estimate Of Drug Likeness（Qed）
0.819