ITCMDBv1
IngredientID 15151

Conyzasaponin l

C69H112O36

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15151
Core Entity Id
20006
Source Entity Count
1
Preferred Name
Conyzasaponin l
Name En
Pubchem Id
21574205
Smiles Canonical
CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6O)C)(CCC9C8(CC(C(C9(C)CO)OC1C(C(C(C(O1)CO)O)OC1C(C(C(CO1)O)O)O)O)O)C)C)(C)C)O)O)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
Molecular Formula
C69H112O36
Molecular Weight
1517.6190
Inchikey
RGVLCQHWHWBIKL-PGNLMIHTSA-N
Inchi
InChI=1S/C69H112O36/c1-24-37(78)43(84)54(103-59-46(87)42(83)40(81)32(18-70)97-59)62(95-24)100-51-31(76)22-93-57(48(51)89)99-50-25(2)96-58(47(88)44(50)85)102-53-39(80)30(75)21-94-61(53)105-63(91)69-14-13-64(3,4)15-27(69)26-9-10-35-65(5)16-28(73)55(66(6,23-72)34(65)11-12-67(35,7)68(26,8)17-36(69)77)104-60-49(90)52(41(82)33(19-71)98-60)101-56-45(86)38(79)29(74)20-92-56/h9,24-25,27-62,70-90H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45+,46+,47+,48+,49+,50-,51-,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C)C)(C)C)O)O)C)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-7.6762
Num H Donors
21
Num H Acceptors
36
Num Rotatable Bonds
17
Drug Likeness
0.0370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Conyzasaponin L
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Conyzasaponin L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Conyzasaponin l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Conyzasaponin l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blin Conyza
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苦蒿KU HAOBlin Conyza

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021413
Npass
NPC84287
Tcmid
4022
Pub Chem
21574205
Tcmbank
TCMBANKIN045319
Etcm Ingredient
Conyzasaponin L
Itcmdb Generated
ITX-INGREDIENT-4D944F3C5A94

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C69H112O36/c1-24-37(78)43(84)54(103-59-46(87)42(83)40(81)32(18-70)97-59)62(95-24)100-51-31(76)22-93-57(48(51)89)99-50-25(2)96-58(47(88)44(50)85)102-53-39(80)30(75)21-94-61(53)105-63(91)69-14-13-64(3,4)15-27(69)26-9-10-35-65(5)16-28(73)55(66(6,23-72)34(65)11-12-67(35,7)68(26,8)17-36(69)77)104-60-49(90)52(41(82)33(19-71)98-60)101-56-45(86)38(79)29(74)20-92-56/h9,24-25,27-62,70-90H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45+,46+,47+,48+,49+,50-,51-,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69+/m0/s1
Mol Wt
1517.619
Mol Log P
-7.676200000000023
In Ch Ikey
RGVLCQHWHWBIKL-PGNLMIHTSA-N
Tcm Name
苦蒿
Tcm Name2
KU HAO
Mol2 Path
/TCM_database/2007_3d_all/04022.mol2
Reference
4738
Num Hdonors
21
Tcm Name En
Blin Conyza
Drug Likeness
0.037
Num Hacceptors
36
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C)C)(C)C)O)O)C)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6O)C)(CCC9C8(CC(C(C9(C)CO)OC1C(C(C(C(O1)CO)O)OC1C(C(C(CO1)O)O)O)O)O)C)C)(C)C)O)O)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
Molecular Weight
1516.690
Molecular Weight
1517.6 g/mol
Molecular Formula
C69H112O36
Molecular Formula
C69H112O36
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.278
Quantitative Estimate Of Drug Likeness（Qed）
0.037