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
- 22414
- Core Entity Id
- 28098
- Source Entity Count
- 1
- Preferred Name
- Isobetanidin-6-o-rhamnosyl sophoroside
- Name En
- Pubchem Id
- 6325435
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C4CC([N+](=CC=C5CC(NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)CO)O)O)O)O)O
- Molecular Formula
- C30H36N2O17
- Molecular Weight
- 696.6150
- Inchikey
- OEGGVRHRHOLHRS-FKJWJFHMSA-N
- Inchi
- InChI=1S/C30H36N2O17/c1-10-20(35)22(37)24(39)29(46-10)49-25-23(38)21(36)19(9-33)48-30(25)47-18-8-15-12(7-17(18)34)6-16(28(44)45)32(15)3-2-11-4-13(26(40)41)31-14(5-11)27(42)43/h2-4,7-8,10,14,16,19-25,29-30,33,35-39H,5-6,9H2,1H3,(H4,34,40,41,42,43,44,45)/t10-,14+,16?,19+,20+,21+,22+,23-,24+,25+,29-,30-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=C(C=C4CC([N+](=C/C=C/5\C[C@@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.8465
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isobetanidin-6-O-rhamnosyl sophoroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isobetanidin-6-o-rhamnosyl sophoroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobetanidin-6-o-rhamnosyl sophoroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bougainvillea glabra
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bougainvillea glabra
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030483
Npass
NPC310642
Tcmid
31362
Pub Chem
6325435
Tcmbank
TCMBANKIN048115
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H36N2O17/c1-10-20(35)22(37)24(39)29(46-10)49-25-23(38)21(36)19(9-33)48-30(25)47-18-8-15-12(7-17(18)34)6-16(28(44)45)32(15)3-2-11-4-13(26(40)41)31-14(5-11)27(42)43/h2-4,7-8,10,14,16,19-25,29-30,33,35-39H,5-6,9H2,1H3,(H4,34,40,41,42,43,44,45)/t10-,14+,16?,19+,20+,21+,22+,23-,24+,25+,29-,30-/m0/s1
Mol Wt
696.6150000000007
Mol Log P
-4.846499999999994
In Ch Ikey
OEGGVRHRHOLHRS-FKJWJFHMSA-N
Tcm Name2
Bougainvillea glabra
Reference
6
Num Hdonors
10
Drug Likeness
0.108
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=C(C=C4CC([N+](=C/C=C/5\C[C@@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C4CC([N+](=CC=C5CC(NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)CO)O)O)O)O)O
Molecular Formula
C30H36N2O17
Num Rotatable Bonds
9