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
- 13004
- Core Entity Id
- 17624
- Source Entity Count
- 1
- Preferred Name
- Breyniaionoside a
- Name En
- Pubchem Id
- 11475194
- Smiles Canonical
- CC1CC(=O)CC(C1(C=CC(CO)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
- Molecular Formula
- C19H32O9
- Molecular Weight
- 404.4560
- Inchikey
- JTIZGDFRGKUHKK-XUQLTRDPSA-N
- Inchi
- InChI=1S/C19H32O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10,12-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,12?,13-,14-,15+,16-,17-,19-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)CC([C@]1(/C=C/C(CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- -1.5237
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Breyniaionoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Breyniaionoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Breyniaionoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Breyniaionoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
药用黑面神叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG HEI MIAN SHEN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Breynia Leaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S,5R)-4-hydroxy-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5R)-4-hydroxy-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
823182-23-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
823182-23-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761429
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761429
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
药用黑面神叶YAO YONG HEI MIAN SHEN YEMedicinal Breynia Leaf*(4S,5R)-4-hydroxy-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one823182-23-6AKOS040761429
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018840
Tcmid
2607
Pub Chem
11475194137705545
Tcmbank
TCMBANKIN049603
Etcm Ingredient
Breyniaionoside A
Itcmdb Generated
ITX-INGREDIENT-D54CE6918215
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H32O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10,12-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,12?,13-,14-,15+,16-,17-,19-/m1/s1
Mol Wt
404.4560000000001
Mol Log P
-1.523699999999998
In Ch Ikey
JTIZGDFRGKUHKK-XUQLTRDPSA-N
Tcm Name
药用黑面神叶
Tcm Name2
YAO YONG HEI MIAN SHEN YE
Mol2 Path
/TCM_database/2007_3d_all/02607.mol2
Reference
2583
Num Hdonors
6
Tcm Name En
Medicinal Breynia Leaf*
Drug Likeness
0.289
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1CC(=O)CC([C@]1(/C=C/C(CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
Canonical Smiles
CC1CC(=O)CC(C1(C=CC(CO)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Herb Alias Names
823182-23-6(4S,5R)-4-hydroxy-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-oneAKOS040761429
Molecular Weight
404.200
Molecular Weight
404.5 g/mol
Molecular Formula
C19H32O9
Molecular Formula
C19H32O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.440
Quantitative Estimate Of Drug Likeness（Qed）
0.289