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
- 19956
- Core Entity Id
- 25361
- Source Entity Count
- 1
- Preferred Name
- Genameside d
- Name En
- Pubchem Id
- 11570273
- Smiles Canonical
- COC(=O)C1=COC(C2C1CC=C2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C23H34O15
- Molecular Weight
- 550.5100
- Inchikey
- BNXFBCBJALNHOV-AUOPOVQUSA-N
- Inchi
- InChI=1S/C23H34O15/c1-33-20(32)10-7-35-21(38-23-19(31)17(29)15(27)12(5-25)37-23)13-8(2-3-9(10)13)6-34-22-18(30)16(28)14(26)11(4-24)36-22/h2,7,9,11-19,21-31H,3-6H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1
- Isomeric Smiles
- COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.4049
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Genameside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Genameside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genameside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
京尼平
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING NI PING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Genipa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
872422-70-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
872422-70-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2311861
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2311861
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,7aS)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,7aS)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
京尼平JING NI PINGGenipa872422-70-3CHEMBL2311861methyl (1S,4aS,7aS)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylatemethyl (1S,4aS,7aS)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027438
Npass
NPC222062
Tcmid
8268
Pub Chem
11570273
Tcmbank
TCMBANKIN037472
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H34O15/c1-33-20(32)10-7-35-21(38-23-19(31)17(29)15(27)12(5-25)37-23)13-8(2-3-9(10)13)6-34-22-18(30)16(28)14(26)11(4-24)36-22/h2,7,9,11-19,21-31H,3-6H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1
Mol Wt
550.5100000000003
Mol Log P
-4.404899999999992
In Ch Ikey
BNXFBCBJALNHOV-AUOPOVQUSA-N
Tcm Name
京尼平
Tcm Name2
JING NI PING
Mol2 Path
/TCM_database/2007_3d_all/08269.mol2
Reference
4524
Num Hdonors
8
Tcm Name En
Genipa
Drug Likeness
0.105
Num Hacceptors
15
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
COC(=O)C1=COC(C2C1CC=C2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
methyl (1S,4aS,7aS)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylatemethyl (1S,4aS,7aS)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateCHEMBL2311861872422-70-3
Molecular Weight
550.5 g/mol
Molecular Formula
C23H34O15
Num Rotatable Bonds
8