IngredientID 25356

Macrophylloside a

C40H44O22

Relationship Network

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

Click a node to open it in a new tab

Herb: 3Ingredient: 1Links: 3

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25356
Core Entity Id: 31377
Source Entity Count: 1
Preferred Name: Macrophylloside a
Name En
Pubchem Id: 11968715
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([H])C1([H])[H]
Molecular Formula: C40H44O22
Molecular Weight: 876.7700
Inchikey: FEBKVXNFFBMVHS-AMBZEXHHSA-N
Inchi: InChI=1S/C40H44O22/c1-4-18-19-11-12-53-35(50)22(19)14-55-38(18)62-40-34(61-36(51)20-7-5-9-23(44)27(20)45)33(56-17(3)43)32(26(59-40)15-54-16(2)42)60-37(52)21-8-6-10-24(28(21)46)57-39-31(49)30(48)29(47)25(13-41)58-39/h4-10,14,18-19,25-26,29-34,38-41,44-49H,1,11-13,15H2,2-3H3/t18-,19+,25-,26?,29-,30+,31-,32?,33?,34?,38?,39-,40?/m1/s1
Isomeric Smiles: CC(=O)OCC1C(C(C(C(O1)OC2[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Cas Id: 179457-66-0
Ob Score: 2.8960
Mol Logp: -0.4251
Num H Donors: 7
Num H Acceptors: 22
Num Rotatable Bonds: 13
Drug Likeness: 0.0580
Polar Surface Area: 310.0000
Molecular Volume: 538.0000
Alogp: 0.0000

Names

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

Name

Macrophylloside A_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Macrophylloside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Macrophylloside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Macrophylloside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Macrophylloside A_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Macrophylloside A_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Macrophylloside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Macrophylloside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Macrophylloside a_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Macrophylloside a_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

秦艽

Role

TCM_name

Source

TCMBank

Preferred

Name

秦艽 Gentiana macrophylla

Role

TCM_name2

Source

TCMBank

Preferred

Name

Largeleaf gentian root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

macrophylloside a

Role

alias

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.祛风湿清热药(5-8)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and heat clearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Macrophylloside A_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

179457-66-0

Herb

HBIN034132HBIN034133

Npass

NPC61980

Tcmid

13314

Tcmsp

MOL000638MOL000639

Sym Map

SMIT03189SMIT03190

Tcm Id

2617

Pub Chem

11968715

Tcmbank

TCMBANKIN036098TCMBANKIN048641

Etcm Ingredient

Macrophylloside A

Itcmdb Generated

ITX-INGREDIENT-A509288EFB18

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C40H44O22/c1-4-18-19-11-12-53-35(50)22(19)14-55-38(18)62-40-34(61-36(51)20-7-5-9-23(44)27(20)45)33(56-17(3)43)32(26(59-40)15-54-16(2)42)60-37(52)21-8-6-10-24(28(21)46)57-39-31(49)30(48)29(47)25(13-41)58-39/h4-10,14,18-19,25-26,29-34,38-41,44-49H,1,11-13,15H2,2-3H3/t18-,19+,25-,26?,29-,30+,31-,32?,33?,34?,38?,39-,40?/m1/s1

Mol Wt

876.7700000000004

Cas Id

179457-66-0

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([H])C1([H])[H]

37 Flag

C Count

Mol Log P

-0.4250999999999989

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FEBKVXNFFBMVHS-AMBZEXHHSA-N

Ob Score

2.8962.8964497612.896453.1283.1280093.128009044

Suppress

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 A.mol2

Num Hdonors

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

Drug Likeness

0.058

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and heat clearing medicinal

Isomeric Smiles

CC(=O)OCC1C(C(C(C(O1)OC2[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

Molecule Weight

712.71874.87

Num H Acceptors

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)OC6C(C(C(C(O6)CO)O)O)O)O

Molecular Weight

874.250

Molecular Volume

538

Molecular Weight

875876.76

Molecular Formula

C41H46O21

Molecular Formula

C40H44O22C41H46O21

Molecular Formula

C40H44O22

Num Rotatable Bonds

Molecular Polar Surface Area

310

Fda Maximum Daily Dose (Fdamdd)

0.023

Quantitative Estimate Of Drug Likeness（Qed）

0.044