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
- 29689
- Core Entity Id
- 36183
- Source Entity Count
- 1
- Preferred Name
- Phlogacanthoside a
- Name En
- Pubchem Id
- 11454726
- Smiles Canonical
- CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)O)C)OC1=O
- Molecular Formula
- C26H38O9
- Molecular Weight
- 494.5810
- Inchikey
- USHSVQJEZJGRFF-CPHRPWCNSA-N
- Inchi
- InChI=1S/C26H38O9/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/h15-17,19-22,24,27-31H,4-11H2,1-3H3/t15-,16-,17-,19+,20-,21+,22-,24-,25+,26+/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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- 0.7125
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlogacanthoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phlogacanthoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phlogacanthoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phlogacanthoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R,4aS,7S,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aS,7S,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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
Name
830347-18-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
830347-18-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762179
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762179
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlogacanathoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlogacanathoside A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R,4aS,7S,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one830347-18-7AKOS040762179Phlogacanathoside A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039568
Tcmid
17147
Pub Chem
1145472672967926
Tcmbank
TCMBANKIN045626
Etcm Ingredient
Phlogacanthoside A
Itcmdb Generated
ITX-INGREDIENT-8E336B84F78C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H38O9/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/h15-17,19-22,24,27-31H,4-11H2,1-3H3/t15-,16-,17-,19+,20-,21+,22-,24-,25+,26+/m1/s1
Mol Wt
494.5810000000001
Smiles
CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)O)C)OC1=O
Mol Log P
0.7124999999999997
In Ch Ikey
USHSVQJEZJGRFF-CPHRPWCNSA-N
Mol2 Path
/TCM_database/2007_3d_all/17161.mol2
Reference
4799
Num Hdonors
5
Drug Likeness
0.282
Num Hacceptors
9
Isomeric Smiles
CC1=C2[C@@H](CC3=C([C@@H]2O)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(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)O)C)OC1=O
Herb Alias Names
830347-18-7(4R,4aS,7S,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-onePhlogacanathoside AAKOS040762179
Molecular Weight
494.250
Molecular Weight
494.6 g/mol
Molecular Formula
C26H38O9
Molecular Formula
C26H38O9
Molecular Formula
C26H38O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.421