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
- 33303
- Core Entity Id
- 40209
- Source Entity Count
- 1
- Preferred Name
- Sibirioside b
- Name En
- Pubchem Id
- 6326023
- Smiles Canonical
- COC1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
- Molecular Formula
- C22H30O13
- Molecular Weight
- 502.4690
- Inchikey
- OXZQUECTKHRQJG-GMXQQWTBSA-N
- Inchi
- InChI=1S/C22H30O13/c1-31-12-5-2-11(3-6-12)4-7-15(25)32-9-14-16(26)18(28)19(29)21(33-14)35-22(10-24)20(30)17(27)13(8-23)34-22/h2-7,13-14,16-21,23-24,26-30H,8-10H2,1H3/b7-4+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1227
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sibirioside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibirioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sibirioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sibirioside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
斩龙剑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAN LONG JIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Veronicastrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
斩龙剑ZHAN LONG JIANSiberian Veronicastrum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043979
Npass
NPC300314
Tcmid
19853
Pub Chem
6326023
Tcmbank
TCMBANKIN026116TCMBANKIN057243
Etcm Ingredient
Sibirioside B
Itcmdb Generated
ITX-INGREDIENT-2A92F0E718EEITX-INGREDIENT-749DB9F83C60
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O13/c1-31-12-5-2-11(3-6-12)4-7-15(25)32-9-14-16(26)18(28)19(29)21(33-14)35-22(10-24)20(30)17(27)13(8-23)34-22/h2-7,13-14,16-21,23-24,26-30H,8-10H2,1H3/b7-4+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
Mol Wt
502.4690000000002
Smiles
COC1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
Mol Log P
-3.122699999999996
In Ch Ikey
OXZQUECTKHRQJG-GMXQQWTBSA-N
Tcm Name
斩龙剑
Tcm Name2
ZHAN LONG JIAN
Mol2 Path
/TCM_database/2003_3d_all/7713.mol2
Reference
337
Num Hdonors
7
Tcm Name En
Siberian Veronicastrum
Drug Likeness
0.132
Num Hacceptors
13
Isomeric Smiles
COC1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
Canonical Smiles
COC1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
Molecular Weight
502.170
Molecular Formula
C22H30O13
Molecular Formula
C22H30O13
Molecular Formula
C22H30O13
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.132