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
- 27102
- Core Entity Id
- 33310
- Source Entity Count
- 1
- Preferred Name
- Nantenoside a
- Name En
- Pubchem Id
- 132599877
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OC2C(OC(C(C2O)O)OC3=CC=C(C=C3)C=O)CO)O
- Molecular Formula
- C22H22O9
- Molecular Weight
- 430.4090
- Inchikey
- UUSUOYGDBHFQCH-MJFMRVSTSA-N
- Inchi
- InChI=1S/C22H22O9/c23-11-14-3-8-16(9-4-14)29-22-20(28)19(27)21(17(12-24)30-22)31-18(26)10-5-13-1-6-15(25)7-2-13/h1-11,17,19-22,24-25,27-28H,12H2/b10-5+/t17-,19-,20-,21-,22-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC=C(C=C3)C=O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6477
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nantenoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nantenoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nantenoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036300
Tcmid
15239
Pub Chem
132599877
Tcmbank
TCMBANKIN038923
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O9/c23-11-14-3-8-16(9-4-14)29-22-20(28)19(27)21(17(12-24)30-22)31-18(26)10-5-13-1-6-15(25)7-2-13/h1-11,17,19-22,24-25,27-28H,12H2/b10-5+/t17-,19-,20-,21-,22-/m1/s1
Mol Wt
430.4090000000002
Smiles
C1=CC(=CC=C1C=CC(=O)OC2C(OC(C(C2O)O)OC3=CC=C(C=C3)C=O)CO)O
Mol Log P
0.647699999999999
In Ch Ikey
UUSUOYGDBHFQCH-MJFMRVSTSA-N
Mol2 Path
/TCM_database/2007_3d_all/15247.mol2
Reference
2603
Num Hdonors
4
Drug Likeness
0.283
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC=C(C=C3)C=O)CO)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OC2C(OC(C(C2O)O)OC3=CC=C(C=C3)C=O)CO)O
Molecular Weight
430.4 g/mol
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Num Rotatable Bonds
7