ITCMDBv1
IngredientID 15155

Conyzasaponin p

C62H100O30

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15155
Core Entity Id
20010
Source Entity Count
1
Preferred Name
Conyzasaponin p
Name En
Pubchem Id
21574209
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)O)O
Molecular Formula
C62H100O30
Molecular Weight
1325.4520
Inchikey
JBHAFKWJCDQIOF-GKIGPVIGSA-N
Inchi
InChI=1S/C62H100O30/c1-25-43(87-49-39(74)35(70)29(67)19-81-49)45(89-54-47(78)62(80,23-65)24-84-54)42(77)51(85-25)90-46-37(72)31(69)21-83-53(46)92-55(79)61-14-12-56(2,3)16-27(61)26-8-9-34-57(4)17-28(66)48(58(5,22-64)33(57)10-11-60(34,7)59(26,6)13-15-61)91-52-41(76)44(38(73)32(18-63)86-52)88-50-40(75)36(71)30(68)20-82-50/h8,25,27-54,63-78,80H,9-24H2,1-7H3/t25-,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-,57-,58-,59+,60+,61-,62+/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)O
Cas Id
Ob Score
Mol Logp
-4.8581
Num H Donors
17
Num H Acceptors
30
Num Rotatable Bonds
15
Drug Likeness
0.0420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Conyzasaponin P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Conyzasaponin p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Conyzasaponin p
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
conyzasaponin p
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021417
Npass
NPC171841
Tcmid
4026
Pub Chem
21574209
Tcmbank
TCMBANKIN045974
Etcm Ingredient
Conyzasaponin P
Itcmdb Generated
ITX-INGREDIENT-0A272D69305A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C62H100O30/c1-25-43(87-49-39(74)35(70)29(67)19-81-49)45(89-54-47(78)62(80,23-65)24-84-54)42(77)51(85-25)90-46-37(72)31(69)21-83-53(46)92-55(79)61-14-12-56(2,3)16-27(61)26-8-9-34-57(4)17-28(66)48(58(5,22-64)33(57)10-11-60(34,7)59(26,6)13-15-61)91-52-41(76)44(38(73)32(18-63)86-52)88-50-40(75)36(71)30(68)20-82-50/h8,25,27-54,63-78,80H,9-24H2,1-7H3/t25-,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-,57-,58-,59+,60+,61-,62+/m0/s1
Mol Wt
1325.452000000001
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)O)O
Mol Log P
-4.858099999999994
In Ch Ikey
JBHAFKWJCDQIOF-GKIGPVIGSA-N
Mol2 Path
/TCM_database/2007_3d_all/04026.mol2
Reference
4738
Num Hdonors
17
Drug Likeness
0.042
Num Hacceptors
30
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)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)O)O
Molecular Weight
1324.630
Molecular Weight
1325.4 g/mol
Molecular Formula
C62H100O30
Molecular Formula
C62H100O30
Molecular Formula
C62H100O30
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.042