ITCMDBv1
IngredientID 50350

19-[(beta-D-glucopyranosyl)oxy]-19-oxo-ent-labda-8(17),13-dien-16,15-olide

C26H38O9

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Relationship Network

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

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
50350
Core Entity Id
93361
Source Entity Count
1
Preferred Name
19-[(beta-D-glucopyranosyl)oxy]-19-oxo-ent-labda-8(17),13-dien-16,15-olide
Name En
Pubchem Id
163019144
Smiles Canonical
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CCC1=CCOC1=O
Molecular Formula
C26H38O9
Molecular Weight
495.0000
Inchikey
WWMGXPVENJOYMP-MQOKFKEKSA-N
Inchi
InChI=1S/C26H38O9/c1-14-5-8-18-25(2,16(14)7-6-15-9-12-33-22(15)31)10-4-11-26(18,3)24(32)35-23-21(30)20(29)19(28)17(13-27)34-23/h9,16-21,23,27-30H,1,4-8,10-13H2,2-3H3/t16-,17+,18+,19+,20-,21+,23+,25+,26-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.0000
Num H Donors
4
Num H Acceptors
9
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
143.0000
Molecular Volume
338.0000
Alogp
2.0000

Names

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

Name
19-[(beta-D-glucopyranosyl)oxy]-19-oxo-ent-labda-8(17),13-dien-16,15-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-[(beta-d-glucopyranosyl)oxy]-19-oxo-ent-labda-8(17),13-dien-16,15-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

穿心莲Andrographis paniculata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN034425
Etcm Ingredient
19-[(beta-d-glucopyranosyl)oxy]-19-oxo-ent-labda-8(17),13-dien-16,15-olide
Itcmdb Generated
ITX-INGREDIENT-2AC3A17884A7ITX-INGREDIENT-6E105A05FF5A

Attributes

Merged source attributes and domain-specific metadata.

Alog P
2
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])C2=C([H])C([H])([H])OC2=O)C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@](C([H])([H])[H])(C(O[C@]([H])(O[C@@]([H])(C([H] )([H])O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])=O)C1([H])[H]
37 Flag
37
C Count
26
N Count
0
O Count
9
P Count
0
S Count
0
Tcm Name
穿心莲
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/19-[(beta-D-glucopyranosyl)oxy]-19-oxo-ent-labda-8(17),13-dien-16,15-olide.mol2
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
4
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
9
Molecular Weight
494.250
Molecular Volume
338
Molecular Weight
495
Molecular Formula
C26H38O9
Molecular Formula
C26H38O9
Num Rotatable Bonds
7
Molecular Polar Surface Area
143
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.296