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
- 27096
- Core Entity Id
- 33304
- Source Entity Count
- 1
- Preferred Name
- Nandinin
- Name En
- Pubchem Id
- 6442984
- Smiles Canonical
- C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
- Molecular Formula
- C23H23NO10
- Molecular Weight
- 473.4340
- Inchikey
- OTBWOFBYEYFNNC-YDWCALSJSA-N
- Inchi
- InChI=1S/C23H23NO10/c24-10-17(28)13-3-5-14(6-4-13)32-23-21(31)20(30)22(18(11-25)33-23)34-19(29)8-2-12-1-7-15(26)16(27)9-12/h1-9,17-18,20-23,25-28,30-31H,11H2/b8-2+/t17?,18-,20-,21-,22-,23-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0978
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nandinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nandinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nandinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
南天竹叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN TIAN ZHU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Nandina Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 4'-ester with 4-(beta-D-glucopyranosyloxy)-alpha-hydroxybenzeneacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 4'-ester with 4-(beta-D-glucopyranosyloxy)-alpha-hydroxybenzeneacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
91919-94-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
91919-94-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetonitrile, 4-((4-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-alpha-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetonitrile, 4-((4-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-alpha-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
南天竹叶NAN TIAN ZHU YECommon Nandina Leaf2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 4'-ester with 4-(beta-D-glucopyranosyloxy)-alpha-hydroxybenzeneacetonitrile91919-94-7Benzeneacetonitrile, 4-((4-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-alpha-hydroxy-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036294
Npass
NPC87241
Tcmid
15236
Pub Chem
6442984
Tcmbank
TCMBANKIN045273
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H23NO10/c24-10-17(28)13-3-5-14(6-4-13)32-23-21(31)20(30)22(18(11-25)33-23)34-19(29)8-2-12-1-7-15(26)16(27)9-12/h1-9,17-18,20-23,25-28,30-31H,11H2/b8-2+/t17?,18-,20-,21-,22-,23-/m1/s1
Mol Wt
473.4340000000002
Mol Log P
0.0977799999999992
In Ch Ikey
OTBWOFBYEYFNNC-YDWCALSJSA-N
Tcm Name
南天竹叶
Tcm Name2
NAN TIAN ZHU YE
Mol2 Path
/TCM_database/2007_3d_all/15244.mol2
Reference
2602
Num Hdonors
6
Tcm Name En
Common Nandina Leaf
Drug Likeness
0.138
Num Hacceptors
11
Isomeric Smiles
C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
Herb Alias Names
91919-94-72-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 4'-ester with 4-(beta-D-glucopyranosyloxy)-alpha-hydroxybenzeneacetonitrileBenzeneacetonitrile, 4-((4-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-alpha-hydroxy-
Molecular Weight
473.4 g/mol
Molecular Formula
C23H23NO10
Num Rotatable Bonds
7