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
- 29691
- Core Entity Id
- 36186
- Source Entity Count
- 1
- Preferred Name
- Phlogacanthoside c
- Name En
- Pubchem Id
- 11411302
- Smiles Canonical
- CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O
- Molecular Formula
- C35H46O13
- Molecular Weight
- 674.7400
- Inchikey
- SKMXIFVDKPBRPB-WPUXDBAJSA-N
- Inchi
- InChI=1S/C35H46O13/c1-16-25-20(46-31(16)41)13-19-18(26(25)37)7-8-24-34(2,9-6-10-35(19,24)3)15-45-33-30(29(40)28(39)23(14-36)47-33)48-32(42)17-11-21(43-4)27(38)22(12-17)44-5/h11-12,20,23-24,26,28-30,33,36-40H,6-10,13-15H2,1-5H3/t20-,23-,24-,26+,28-,29+,30-,33-,34+,35+/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)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- 2.3000
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlogacanthoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phlogacanthoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlogacanthoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phlogacanthoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039570
Tcmid
17149
Pub Chem
11411302
Tcmbank
TCMBANKIN047000
Etcm Ingredient
Phlogacanthoside C
Itcmdb Generated
ITX-INGREDIENT-C2BF8DB0654C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H46O13/c1-16-25-20(46-31(16)41)13-19-18(26(25)37)7-8-24-34(2,9-6-10-35(19,24)3)15-45-33-30(29(40)28(39)23(14-36)47-33)48-32(42)17-11-21(43-4)27(38)22(12-17)44-5/h11-12,20,23-24,26,28-30,33,36-40H,6-10,13-15H2,1-5H3/t20-,23-,24-,26+,28-,29+,30-,33-,34+,35+/m1/s1
Mol Wt
674.7400000000002
Smiles
CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O
Mol Log P
2.3
In Ch Ikey
SKMXIFVDKPBRPB-WPUXDBAJSA-N
Mol2 Path
/TCM_database/2007_3d_all/17163.mol2
Reference
4799
Num Hdonors
5
Drug Likeness
0.2
Num Hacceptors
13
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)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O
Canonical Smiles
CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O
Molecular Weight
674.290
Molecular Formula
C35H46O13
Molecular Formula
C35H46O13
Molecular Formula
C35H46O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.091
Quantitative Estimate Of Drug Likeness（Qed）
0.256