ITCMDBv1
IngredientID 25357

Macrophylloside b

C40H44O23

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25357
Core Entity Id
31378
Source Entity Count
1
Preferred Name
Macrophylloside b
Name En
Pubchem Id
10629539
Smiles Canonical
C1([H])([H])OC(=O)C(=C([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC(c3c([H])c([H])c([H])c(O[H])c3O[H])=O)[C@@]([H])(OC(C([H])([H])[H])=O)[C@]([H])(C([H])([H])C(=O)c4c([H])c([H])c([H])c(O[C@@]5([H])O[C@]([ H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])c4O[H])[C@@]([H])(C([H])([H])OC(C([H])([H])[H])=O)O2)[C@]6([H])C([H])=C([H])[H])[C@@]6(O[H])C1([H])[H]
Molecular Formula
C40H44O23
Molecular Weight
892.7690
Inchikey
RMXNEIZTRAIXJT-BZZULXKDSA-N
Inchi
InChI=1S/C40H44O23/c1-4-20-37(56-14-21-36(52)54-12-11-40(20,21)53)63-39-33(62-34(50)18-7-5-9-22(44)26(18)45)32(57-17(3)43)31(25(60-39)15-55-16(2)42)61-35(51)19-8-6-10-23(27(19)46)58-38-30(49)29(48)28(47)24(13-41)59-38/h4-10,14,20,24-25,28-33,37-39,41,44-49,53H,1,11-13,15H2,2-3H3/t20-,24+,25+,28+,29-,30+,31+,32-,33+,37?,38+,39-,40+/m0/s1
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Cas Id
179457-67-1
Ob Score
3.0398
Mol Logp
-1.3102
Num H Donors
8
Num H Acceptors
23
Num Rotatable Bonds
13
Drug Likeness
0.0500
Polar Surface Area
330.0000
Molecular Volume
545.0000
Alogp
-1.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Macrophylloside B_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Macrophylloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macrophylloside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macrophylloside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Macrophylloside B_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macrophylloside B_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Macrophylloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macrophylloside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macrophylloside b_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macrophylloside b_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
秦艽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
秦艽 Gentiana macrophylla
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf gentian root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
macrophylloside b
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Macrophylloside B_Qt秦艽秦艽 Gentiana macrophyllaLargeleaf gentian root15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
179457-67-1
Herb
HBIN034134HBIN034135
Npass
NPC29063
Tcmid
13315
Tcmsp
MOL000640MOL000641
Sym Map
SMIT03191SMIT03192SMIT16397
Tcm Id
2616
Pub Chem
10629539
Tcmbank
TCMBANKIN019603TCMBANKIN039764
Etcm Ingredient
Macrophylloside B
Itcmdb Generated
ITX-INGREDIENT-D630CF5FA0F1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C40H44O23/c1-4-20-37(56-14-21-36(52)54-12-11-40(20,21)53)63-39-33(62-34(50)18-7-5-9-22(44)26(18)45)32(57-17(3)43)31(25(60-39)15-55-16(2)42)61-35(51)19-8-6-10-23(27(19)46)58-38-30(49)29(48)28(47)24(13-41)59-38/h4-10,14,20,24-25,28-33,37-39,41,44-49,53H,1,11-13,15H2,2-3H3/t20-,24+,25+,28+,29-,30+,31+,32-,33+,37?,38+,39-,40+/m0/s1
Mol Wt
892.7690000000006
Cas Id
179457-67-1
Smiles
C1([H])([H])OC(=O)C(=C([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC(c3c([H])c([H])c([H])c(O[H])c3O[H])=O)[C@@]([H])(OC(C([H])([H])[H])=O)[C@]([H])(C([H])([H])C(=O)c4c([H])c([H])c([H])c(O[C@@]5([H])O[C@]([ H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])c4O[H])[C@@]([H])(C([H])([H])OC(C([H])([H])[H])=O)O2)[C@]6([H])C([H])=C([H])[H])[C@@]6(O[H])C1([H])[H]
37 Flag
37
C Count
41
Mol Log P
-1.310199999999999
N Count
0
O Count
22
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
RMXNEIZTRAIXJT-BZZULXKDSA-N
Ob Score
3.0397929263.0397933.043.2037085483.2037093.204
Suppress
01
Tcm Name
秦艽
Tcm Name2
秦艽 Gentiana macrophylla
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/秦艽/秦艽 Gentiana macrophylla/structure/3D/Macrophylloside B.mol2
Num Hdonors
8
Tcm Name En
Largeleaf gentian root
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Num H Donors
8
Drug Likeness
0.05
Num Hacceptors
23
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Molecule Weight
728.71890.87
Num H Acceptors
22
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O
Molecular Weight
890.250
Molecular Volume
545
Molecular Weight
891892.76
Molecular Formula
C41H46O22
Molecular Formula
C40H44O23C41H46O22
Molecular Formula
C40H44O23
Num Rotatable Bonds
13
Link Ingredient Id
3191.0
Num Rotatable Bonds
17
Molecular Polar Surface Area
330
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.038