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
- 35951
- Core Entity Id
- 43149
- Source Entity Count
- 1
- Preferred Name
- Tuberosinone-n-beta-glucoside
- Name En
- Pubchem Id
- 101674011
- Smiles Canonical
- C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)C(=O)N5C6C(C(C(C(O6)CO)O)O)O)O
- Molecular Formula
- C23H19NO10
- Molecular Weight
- 469.4020
- Inchikey
- AQLKJEZWZUVOGC-QKHYKKGASA-N
- Inchi
- InChI=1S/C23H19NO10/c25-6-14-18(28)19(29)20(30)23(34-14)24-12-3-8-1-2-9(26)4-10(8)16-15(12)11(17(27)22(24)31)5-13-21(16)33-7-32-13/h1-5,14,18-20,23,25-26,28-30H,6-7H2/t14-,18-,19+,20-,23-/m1/s1
- Isomeric Smiles
- C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)C(=O)N5[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2435
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tuberosinone-n-beta-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tuberosinone-n-beta-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047308
Tcmid
22067
Pub Chem
101674011
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H19NO10/c25-6-14-18(28)19(29)20(30)23(34-14)24-12-3-8-1-2-9(26)4-10(8)16-15(12)11(17(27)22(24)31)5-13-21(16)33-7-32-13/h1-5,14,18-20,23,25-26,28-30H,6-7H2/t14-,18-,19+,20-,23-/m1/s1
Mol Wt
469.4020000000002
Mol Log P
-0.2435000000000003
In Ch Ikey
AQLKJEZWZUVOGC-QKHYKKGASA-N
Num Hdonors
5
Drug Likeness
0.25
Num Hacceptors
10
Isomeric Smiles
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)C(=O)N5[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Canonical Smiles
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)C(=O)N5C6C(C(C(C(O6)CO)O)O)O)O
Molecular Formula
C23H19NO10
Num Rotatable Bonds
2