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
- 13010
- Core Entity Id
- 17630
- Source Entity Count
- 1
- Preferred Name
- Breynioside b
- Name En
- Pubchem Id
- 11317861
- Smiles Canonical
- C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)O)COC(=O)C4=CC=CC=C4)O)O)O)CO
- Molecular Formula
- C24H28O11
- Molecular Weight
- 492.4770
- Inchikey
- GZODKTJEPGTRRY-OUHMLXCKSA-N
- Inchi
- InChI=1S/C24H28O11/c25-10-14-11-32-23(18(14)27)35-21-20(29)19(28)17(12-31-22(30)13-4-2-1-3-5-13)34-24(21)33-16-8-6-15(26)7-9-16/h1-9,14,17-21,23-29H,10-12H2/t14-,17+,18+,19+,20-,21+,23-,24+/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)O)COC(=O)C4=CC=CC=C4)O)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.2144
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Breynioside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Breynioside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Breynioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Breynioside b
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
Aliases
Additional names normalized into the restored final schema.
药用黑面神叶YAO YONG HEI MIAN SHEN YEMedicinal Breynia Leaf*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018847
Tcmid
2612
Pub Chem
11317861
Tcmbank
TCMBANKIN043855
Etcm Ingredient
Breynioside B
Itcmdb Generated
ITX-INGREDIENT-AA986398F5E7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H28O11/c25-10-14-11-32-23(18(14)27)35-21-20(29)19(28)17(12-31-22(30)13-4-2-1-3-5-13)34-24(21)33-16-8-6-15(26)7-9-16/h1-9,14,17-21,23-29H,10-12H2/t14-,17+,18+,19+,20-,21+,23-,24+/m0/s1
Mol Wt
492.4770000000002
Mol Log P
-0.2144000000000008
In Ch Ikey
GZODKTJEPGTRRY-OUHMLXCKSA-N
Tcm Name
药用黑面神叶
Tcm Name2
YAO YONG HEI MIAN SHEN YE
Mol2 Path
/TCM_database/2007_3d_all/02612.mol2
Reference
2583
Num Hdonors
5
Tcm Name En
Medicinal Breynia Leaf*
Drug Likeness
0.31
Num Hacceptors
11
Isomeric Smiles
C1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)O)COC(=O)C4=CC=CC=C4)O)O)O)CO
Canonical Smiles
C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)O)COC(=O)C4=CC=CC=C4)O)O)O)CO
Molecular Weight
508.160
Molecular Formula
C24H28O12
Molecular Formula
C24H28O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.237