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
- 33298
- Core Entity Id
- 40204
- Source Entity Count
- 1
- Preferred Name
- Sibiricose a4
- Name En
- Pubchem Id
- 10533120
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)CO
- Molecular Formula
- C34H42O19
- Molecular Weight
- 754.6910
- Inchikey
- HDKAQDYJCHFCIH-KEVYWWLWSA-N
- Inchi
- InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)40)5-7-24(38)50-31-23(14-36)49-33(30(44)29(31)43)53-34(15-37)32(28(42)22(13-35)52-34)51-25(39)8-6-17-11-20(47-3)27(41)21(12-17)48-4/h5-12,22-23,28-33,35-37,40-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30-,31-,32+,33-,34+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)CO
- Cas Id
- Ob Score
- Mol Logp
- -1.4214
- Num H Donors
- 8
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sibiricose A4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiricose A4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sibiricose a4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sibiricose a4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
西伯利亚远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI BO LI YA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
241125-73-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
241125-73-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763466
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763466
Role
alias
Source
itcmdb_public
Preferred
No
Name
sibiricose a 4
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西伯利亚远志XI BO LI YA YUAN ZHISiberian Milkwort241125-73-5AKOS040763466sibiricose a 4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043971
Npass
NPC242264
Tcmid
19850
Tcm Id
976
Pub Chem
10533120
Tcmbank
TCMBANKIN040654
Etcm Ingredient
Sibiricose A4
Itcmdb Generated
ITX-INGREDIENT-4EE1440FB727
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)40)5-7-24(38)50-31-23(14-36)49-33(30(44)29(31)43)53-34(15-37)32(28(42)22(13-35)52-34)51-25(39)8-6-17-11-20(47-3)27(41)21(12-17)48-4/h5-12,22-23,28-33,35-37,40-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30-,31-,32+,33-,34+/m1/s1
Mol Wt
754.6910000000001
Mol Log P
-1.421399999999997
In Ch Ikey
HDKAQDYJCHFCIH-KEVYWWLWSA-N
Tcm Name
西伯利亚远志
Tcm Name2
XI BO LI YA YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/19865.mol2
Reference
691
Num Hdonors
8
Tcm Name En
Siberian Milkwort
Drug Likeness
0.076
Num Hacceptors
19
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)CO
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)CO
Herb Alias Names
241125-73-5AKOS040763466
Molecular Weight
754.230
Molecular Weight
754.694
Molecular Formula
C34H42O19
Molecular Formula
C34H42O19
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.076