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
- 13002
- Core Entity Id
- 17621
- Source Entity Count
- 1
- Preferred Name
- Breviscaside a
- Name En
- Pubchem Id
- 101497745
- Smiles Canonical
- C1CC(OCC1OC2C(C(C(C(O2)CO)O)O)O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
- Molecular Formula
- C23H28O11
- Molecular Weight
- 480.4660
- Inchikey
- UDQVZEIGELAKAO-QXDGOJGESA-N
- Inchi
- InChI=1S/C23H28O11/c24-9-18-19(29)20(30)21(31)22(34-18)33-13-5-6-23(32-10-13,11-1-3-14(25)16(27)7-11)12-2-4-15(26)17(28)8-12/h1-4,7-8,13,18-22,24-31H,5-6,9-10H2/t13-,18-,19-,20+,21-,22-/m1/s1
- Isomeric Smiles
- C1CC(OC[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2519
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Breviscaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Breviscaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
breviscaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018838
Npass
NPC105839
Tcmid
34901
Pub Chem
101497745
Tcmbank
TCMBANKIN026382
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28O11/c24-9-18-19(29)20(30)21(31)22(34-18)33-13-5-6-23(32-10-13,11-1-3-14(25)16(27)7-11)12-2-4-15(26)17(28)8-12/h1-4,7-8,13,18-22,24-31H,5-6,9-10H2/t13-,18-,19-,20+,21-,22-/m1/s1
Mol Wt
480.4660000000002
Smiles
C1CC(OCC1OC2C(C(C(C(O2)CO)O)O)O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
Mol Log P
-0.2519000000000001
In Ch Ikey
UDQVZEIGELAKAO-QXDGOJGESA-N
Num Hdonors
8
Drug Likeness
0.263
Num Hacceptors
11
Isomeric Smiles
C1CC(OC[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
Canonical Smiles
C1CC(OCC1OC2C(C(C(C(O2)CO)O)O)O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
Molecular Weight
480.5 g/mol
Molecular Formula
C23H28O11
Molecular Formula
C23H28O11
Num Rotatable Bonds
5