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
- 4351
- Core Entity Id
- 8024
- Source Entity Count
- 1
- Preferred Name
- 3-epiphlomurin
- Name En
- Pubchem Id
- 101085900
- Smiles Canonical
- CC1C(CC2=C(C(OC(C12)OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)OC)O
- Molecular Formula
- C18H28O11
- Molecular Weight
- 420.4110
- Inchikey
- PSQQPRMLISSRFV-VYVLMKMUSA-N
- Inchi
- InChI=1S/C18H28O11/c1-6-8(20)4-7-10(6)17(28-16(26-3)11(7)15(24)25-2)29-18-14(23)13(22)12(21)9(5-19)27-18/h6,8-10,12-14,16-23H,4-5H2,1-3H3/t6-,8+,9-,10-,12-,13+,14-,16-,17+,18+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](CC2=C([C@@H](O[C@H]([C@H]12)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3818
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-epiphlomurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epiphlomurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-epiphlomurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008497
Tcmid
6997
Pub Chem
101085900
Tcmbank
TCMBANKIN050470
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H28O11/c1-6-8(20)4-7-10(6)17(28-16(26-3)11(7)15(24)25-2)29-18-14(23)13(22)12(21)9(5-19)27-18/h6,8-10,12-14,16-23H,4-5H2,1-3H3/t6-,8+,9-,10-,12-,13+,14-,16-,17+,18+/m1/s1
Mol Wt
420.4110000000002
Smiles
CC1C(CC2=C(C(OC(C12)OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)OC)O
Mol Log P
-2.381799999999996
In Ch Ikey
PSQQPRMLISSRFV-VYVLMKMUSA-N
Mol2 Path
/TCM_database/2007_3d_all/06998.mol2
Reference
5093
Num Hdonors
5
Drug Likeness
0.302
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1[C@H](CC2=C([C@@H](O[C@H]([C@H]12)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)OC)O
Canonical Smiles
CC1C(CC2=C(C(OC(C12)OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)OC)O
Molecular Weight
420.4 g/mol
Molecular Formula
C18H28O11
Molecular Formula
C18H28O11
Num Rotatable Bonds
5