Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12482
- Core Entity Id
- 17042
- Source Entity Count
- 1
- Preferred Name
- Betanidin 6-o-beta-sophoroside
- Name En
- Pubchem Id
- 11968640
- Smiles Canonical
- C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
- Molecular Formula
- C30H36N2O18
- Molecular Weight
- 712.6140
- Inchikey
- VGEGGEZJERYWIN-CYXIWGFUSA-N
- Inchi
- InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-7-14-11(6-16(17)35)5-15(28(45)46)32(14)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15+,18-,19-,20-,21-,22+,23+,24-,25-,29+,30-/m1/s1
- Isomeric Smiles
- C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.8741
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betanidin 6-O-beta-sophoroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Betanidin 6-o-beta-sophoroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betanidin 6-o-beta-sophoroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
betanidin 6-o-beta-sophoroside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018207
Npass
NPC163343
Tcmid
30702
Pub Chem
11968640
Tcmbank
TCMBANKIN042532
Etcm Ingredient
Betanidin 6-O-beta-sophoroside
Itcmdb Generated
ITX-INGREDIENT-50860DAC2CE7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-7-14-11(6-16(17)35)5-15(28(45)46)32(14)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15+,18-,19-,20-,21-,22+,23+,24-,25-,29+,30-/m1/s1
Mol Wt
712.6140000000005
Smiles
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Mol Log P
-5.874099999999989
In Ch Ikey
VGEGGEZJERYWIN-CYXIWGFUSA-N
Reference
6
Num Hdonors
11
Drug Likeness
0.101
Num Hacceptors
17
Isomeric Smiles
C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Canonical Smiles
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Molecular Weight
712.200
Molecular Formula
C30H36N2O18
Molecular Formula
C30H36N2O18
Molecular Formula
C30H36N2O18
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.101