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
- 22743
- Core Entity Id
- 28463
- Source Entity Count
- 1
- Preferred Name
- Isomacrophylloside
- Name En
- Pubchem Id
- 102316723
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2C(C3CCOC(=O)C3=CO2)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C40H44O22
- Molecular Weight
- 876.7700
- Inchikey
- PCQHAARAQYTSDQ-FCUWADEDSA-N
- Inchi
- InChI=1S/C40H44O22/c1-4-18-19-11-12-53-35(50)22(19)14-55-38(18)62-40-34(60-36(51)20-7-5-9-23(44)27(20)46)33(56-17(3)43)32(26(58-40)15-54-16(2)42)59-37(52)21-8-6-10-24(45)31(21)61-39-30(49)29(48)28(47)25(13-41)57-39/h4-10,14,18-19,25-26,28-30,32-34,38-41,44-49H,1,11-13,15H2,2-3H3/t18-,19+,25-,26-,28-,29+,30-,32-,33+,34-,38+,39+,40+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4251
- Num H Donors
- 7
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomacrophylloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomacrophylloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomacrophylloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isomacrophylloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
XI ZANG JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEMBL3338646
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3338646
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
XI ZANG JIAOCHEMBL3338646
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030912
Tcmid
11514
Pub Chem
102316723
Tcmbank
TCMBANKIN042480
Etcm Ingredient
Isomacrophylloside
Itcmdb Generated
ITX-INGREDIENT-9EA89358FE7F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H44O22/c1-4-18-19-11-12-53-35(50)22(19)14-55-38(18)62-40-34(60-36(51)20-7-5-9-23(44)27(20)46)33(56-17(3)43)32(26(58-40)15-54-16(2)42)59-37(52)21-8-6-10-24(45)31(21)61-39-30(49)29(48)28(47)25(13-41)57-39/h4-10,14,18-19,25-26,28-30,32-34,38-41,44-49H,1,11-13,15H2,2-3H3/t18-,19+,25-,26-,28-,29+,30-,32-,33+,34-,38+,39+,40+/m1/s1
Mol Wt
876.7700000000004
Mol Log P
-0.4250999999999989
In Ch Ikey
PCQHAARAQYTSDQ-FCUWADEDSA-N
Tcm Name2
XI ZANG JIAO
Mol2 Path
/TCM_database/2007_3d_all/11517.mol2
Reference
702
Num Hdonors
7
Drug Likeness
0.058
Num Hacceptors
22
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C3CCOC(=O)C3=CO2)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
CHEMBL3338646
Molecular Weight
876.230
Molecular Weight
876.8 g/mol
Molecular Formula
C40H44O22
Molecular Formula
C40H44O22
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.058