Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12814
- Core Entity Id
- 17413
- Source Entity Count
- 1
- Preferred Name
- Bis-iridoid glucoside
- Name En
- Pubchem Id
- 6325098
- Smiles Canonical
- CSC(=O)OCC1=CC(C2C1C(OC=C2C(=O)OCC3C(C(C(C(O3)OC4C5C6C(C=C5COC(=O)SC)OC(=O)C6=CO4)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O
- Molecular Formula
- C36H44O22S2
- Molecular Weight
- 892.8600
- Inchikey
- ZYXYLRAAHSMUQG-OPHJVDMYSA-N
- Inchi
- InChI=1S/C36H44O22S2/c1-59-35(47)52-6-11-3-15(38)21-13(8-50-31(19(11)21)57-33-27(43)25(41)23(39)17(5-37)55-33)29(45)49-10-18-24(40)26(42)28(44)34(56-18)58-32-20-12(7-53-36(48)60-2)4-16-22(20)14(9-51-32)30(46)54-16/h3-4,8-9,15-28,31-34,37-44H,5-7,10H2,1-2H3/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27+,28+,31-,32-,33-,34-/m0/s1
- Isomeric Smiles
- CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5[C@@H]6[C@H](C=C5COC(=O)SC)OC(=O)C6=CO4)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7190
- Num H Donors
- 8
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bis-iridoid glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bis-iridoid glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bis-iridoid glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bis-iridoid glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
斜基粗叶木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE JI CU YE MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wallich Lasianthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
斜基粗叶木XIE JI CU YE MUWallich Lasianthus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018628
Npass
NPC215909
Tcmid
24776196
Pub Chem
6325098
Tcmbank
TCMBANKIN018250
Etcm Ingredient
Bis-iridoid glucoside
Itcmdb Generated
ITX-INGREDIENT-94AF7B6750EEITX-INGREDIENT-C9A2B59D49CD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H44O22S2/c1-59-35(47)52-6-11-3-15(38)21-13(8-50-31(19(11)21)57-33-27(43)25(41)23(39)17(5-37)55-33)29(45)49-10-18-24(40)26(42)28(44)34(56-18)58-32-20-12(7-53-36(48)60-2)4-16-22(20)14(9-51-32)30(46)54-16/h3-4,8-9,15-28,31-34,37-44H,5-7,10H2,1-2H3/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27+,28+,31-,32-,33-,34-/m0/s1
Mol Wt
892.8600000000008
Mol Log P
-2.718999999999994
In Ch Ikey
ZYXYLRAAHSMUQG-OPHJVDMYSA-N
Tcm Name
斜基粗叶木
Tcm Name2
XIE JI CU YE MU
Mol2 Path
/TCM_database/2007_3d_all/02477.mol2
Reference
4238
Num Hdonors
8
Tcm Name En
Wallich Lasianthus
Drug Likeness
0.056
Num Hacceptors
24
Isomeric Smiles
CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5[C@@H]6[C@H](C=C5COC(=O)SC)OC(=O)C6=CO4)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Canonical Smiles
CSC(=O)OCC1=CC(C2C1C(OC=C2C(=O)OCC3C(C(C(C(O3)OC4C5C6C(C=C5COC(=O)SC)OC(=O)C6=CO4)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Weight
828.230
Molecular Formula
C36H44O22
Molecular Formula
C36H44O22S2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.052