ITCMDBv1
IngredientID 15148

Conyzasaponin j

C63H102O31

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15148
Core Entity Id
20003
Source Entity Count
1
Preferred Name
Conyzasaponin j
Name En
Pubchem Id
21574203
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)O)O)O
Molecular Formula
C63H102O31
Molecular Weight
1355.4780
Inchikey
WTSBYZSFQOROLG-UZJQBYHDSA-N
Inchi
InChI=1S/C63H102O31/c1-23-35(71)39(75)42(78)53(86-23)90-47-30(69)21-84-52(44(47)80)89-46-24(2)87-54(43(79)40(46)76)92-49-37(73)29(68)20-85-56(49)94-57(82)63-14-13-58(3,4)15-26(63)25-9-10-33-59(5)16-27(66)50(60(6,22-65)32(59)11-12-61(33,7)62(25,8)17-34(63)70)93-55-45(81)48(38(74)31(18-64)88-55)91-51-41(77)36(72)28(67)19-83-51/h9,23-24,26-56,64-81H,10-22H2,1-8H3/t23-,24-,26-,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-,59-,60-,61+,62+,63+/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)O)O
Cas Id
Ob Score
Mol Logp
-5.5004
Num H Donors
18
Num H Acceptors
31
Num Rotatable Bonds
14
Drug Likeness
0.0440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Conyzasaponin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Conyzasaponin j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Conyzasaponin j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
conyzasaponin j
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021411
Npass
NPC198589
Tcmid
4020
Pub Chem
21574203
Tcmbank
TCMBANKIN037080
Etcm Ingredient
Conyzasaponin J
Itcmdb Generated
ITX-INGREDIENT-6E95DD8452C5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C63H102O31/c1-23-35(71)39(75)42(78)53(86-23)90-47-30(69)21-84-52(44(47)80)89-46-24(2)87-54(43(79)40(46)76)92-49-37(73)29(68)20-85-56(49)94-57(82)63-14-13-58(3,4)15-26(63)25-9-10-33-59(5)16-27(66)50(60(6,22-65)32(59)11-12-61(33,7)62(25,8)17-34(63)70)93-55-45(81)48(38(74)31(18-64)88-55)91-51-41(77)36(72)28(67)19-83-51/h9,23-24,26-56,64-81H,10-22H2,1-8H3/t23-,24-,26-,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-,59-,60-,61+,62+,63+/m0/s1
Mol Wt
1355.478
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)O)O)O
Mol Log P
-5.500400000000005
In Ch Ikey
WTSBYZSFQOROLG-UZJQBYHDSA-N
Mol2 Path
/TCM_database/2007_3d_all/04020.mol2
Reference
4738
Num Hdonors
18
Drug Likeness
0.044
Num Hacceptors
31
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)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)O)O)O
Molecular Weight
1354.640
Molecular Weight
1355.5 g/mol
Molecular Formula
C63H102O31
Molecular Formula
C63H102O31
Molecular Formula
C63H102O31
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.044