ITCMDBv1
IngredientID 15157

Conyzasaponin q

C67H108O34

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15157
Core Entity Id
20012
Source Entity Count
1
Preferred Name
Conyzasaponin q
Name En
Pubchem Id
21574210
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Molecular Formula
C67H108O34
Molecular Weight
1457.5670
Inchikey
GVROXKODQCCKSR-DVCYCPITSA-N
Inchi
InChI=1S/C67H108O34/c1-26-46(95-55-43(82)47(33(75)22-90-55)96-53-41(80)37(76)30(72)19-88-53)49(98-59-51(85)67(87,24-70)25-92-59)45(84)56(93-26)99-50-39(78)32(74)21-91-58(50)101-60(86)66-14-12-61(2,3)16-28(66)27-8-9-36-62(4)17-29(71)52(63(5,23-69)35(62)10-11-65(36,7)64(27,6)13-15-66)100-57-44(83)48(40(79)34(18-68)94-57)97-54-42(81)38(77)31(73)20-89-54/h8,26,28-59,68-85,87H,9-25H2,1-7H3/t26-,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-,62-,63-,64+,65+,66-,67+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Cas Id
Ob Score
Mol Logp
-6.3948
Num H Donors
19
Num H Acceptors
34
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 Q
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Conyzasaponin q
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Conyzasaponin q
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
conyzasaponin q
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021418
Npass
NPC221768
Tcmid
4027
Pub Chem
21574210
Tcmbank
TCMBANKIN042926
Etcm Ingredient
Conyzasaponin Q
Itcmdb Generated
ITX-INGREDIENT-E32B2E3CA3C6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C67H108O34/c1-26-46(95-55-43(82)47(33(75)22-90-55)96-53-41(80)37(76)30(72)19-88-53)49(98-59-51(85)67(87,24-70)25-92-59)45(84)56(93-26)99-50-39(78)32(74)21-91-58(50)101-60(86)66-14-12-61(2,3)16-28(66)27-8-9-36-62(4)17-29(71)52(63(5,23-69)35(62)10-11-65(36,7)64(27,6)13-15-66)100-57-44(83)48(40(79)34(18-68)94-57)97-54-42(81)38(77)31(73)20-89-54/h8,26,28-59,68-85,87H,9-25H2,1-7H3/t26-,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-,62-,63-,64+,65+,66-,67+/m0/s1
Mol Wt
1457.567000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Mol Log P
-6.39480000000001
In Ch Ikey
GVROXKODQCCKSR-DVCYCPITSA-N
Mol2 Path
/TCM_database/2007_3d_all/04027.mol2
Reference
4738
Num Hdonors
19
Drug Likeness
0.037
Num Hacceptors
34
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Molecular Weight
1456.670
Molecular Weight
1457.6 g/mol
Molecular Formula
C67H108O34
Molecular Formula
C67H108O34
Molecular Formula
C67H108O34
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.037