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
- 24854
- Core Entity Id
- 30820
- Source Entity Count
- 1
- Preferred Name
- Longitin
- Name En
- Pubchem Id
- 102464035
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
- Molecular Formula
- C28H34O14
- Molecular Weight
- 594.5660
- Inchikey
- RMCRQBAILCLJGU-ZBDUJKITSA-N
- Inchi
- InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17?,19-,21+,22+,23+,24-,25-,26+,27-,28-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8622
- Num H Donors
- 7
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
longitin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033532
Tcmid
12978
Pub Chem
102464035
Tcmbank
TCMBANKIN044733
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17?,19-,21+,22+,23+,24-,25-,26+,27-,28-/m1/s1
Mol Wt
594.5660000000006
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Mol Log P
-0.8622000000000001
In Ch Ikey
RMCRQBAILCLJGU-ZBDUJKITSA-N
Mol2 Path
/TCM_database/2007_3d_all/12984.mol2
Reference
2012
Num Hdonors
7
Drug Likeness
0.208
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Molecular Weight
594.6 g/mol
Molecular Formula
C28H34O14
Molecular Formula
C28H34O14
Num Rotatable Bonds
7