ITCMDBv1
IngredientID 25402

Maesasaponin iii

C61H96O28

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25402
Core Entity Id
31428
Source Entity Count
1
Preferred Name
Maesasaponin iii
Name En
Pubchem Id
163105813
Smiles Canonical
CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)O)O)O)O)OC1CC(C(C(C1O)O)O)CO)C)OC3O)OC(=O)C
Molecular Formula
C61H96O28
Molecular Weight
1277.4110
Inchikey
RHZMITVCFZXLDN-DPEDUERASA-N
Inchi
InChI=1S/C61H96O28/c1-11-23(2)49(77)87-46-47(80-24(3)64)61-30(19-55(46,4)5)60(89-54(61)79)17-13-29-57(8)15-14-32(56(6,7)28(57)12-16-58(29,9)59(60,10)20-31(61)65)83-53-45(81-26-18-25(21-62)33(66)36(69)34(26)67)42(41(74)43(85-53)48(75)76)84-52-44(38(71)35(68)27(22-63)82-52)86-51-40(73)37(70)39(72)50(78)88-51/h11,25-47,50-54,62-63,65-74,78-79H,12-22H2,1-10H3,(H,75,76)/b23-11-/t25-,26-,27-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50-,51-,52+,53-,54+,57+,58-,59+,60+,61-/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5CC[C@@]4([C@@H]2CC1(C)C)O[C@@H]3O)(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)O)O)O)O)O[C@@H]1C[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)C)C)C)O)OC(=O)C
Cas Id
Ob Score
Mol Logp
-2.2894
Num H Donors
15
Num H Acceptors
27
Num Rotatable Bonds
14
Drug Likeness
0.0490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Maesasaponin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maesasaponin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maesasaponin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
披针杜茎山
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI ZHEN DU JING SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lanceolate Maesa*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Maesasaponin III
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Maesasaponin III
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

披针杜茎山PI ZHEN DU JING SHANLanceolate Maesa*(-)-Maesasaponin III

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034184
Tcmid
13346
Pub Chem
163105813
Tcmbank
TCMBANKIN041119

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C61H96O28/c1-11-23(2)49(77)87-46-47(80-24(3)64)61-30(19-55(46,4)5)60(89-54(61)79)17-13-29-57(8)15-14-32(56(6,7)28(57)12-16-58(29,9)59(60,10)20-31(61)65)83-53-45(81-26-18-25(21-62)33(66)36(69)34(26)67)42(41(74)43(85-53)48(75)76)84-52-44(38(71)35(68)27(22-63)82-52)86-51-40(73)37(70)39(72)50(78)88-51/h11,25-47,50-54,62-63,65-74,78-79H,12-22H2,1-10H3,(H,75,76)/b23-11-/t25-,26-,27-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50-,51-,52+,53-,54+,57+,58-,59+,60+,61-/m1/s1
Mol Wt
1277.411000000001
Mol Log P
-2.289399999999988
In Ch Ikey
RHZMITVCFZXLDN-DPEDUERASA-N
Tcm Name
披针杜茎山
Tcm Name2
PI ZHEN DU JING SHAN
Mol2 Path
/TCM_database/2007_3d_all/13353.mol2
Reference
2386
Num Hdonors
15
Tcm Name En
Lanceolate Maesa*
Drug Likeness
0.049
Num Hacceptors
27
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5CC[C@@]4([C@@H]2CC1(C)C)O[C@@H]3O)(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)O)O)O)O)O[C@@H]1C[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)C)C)C)O)OC(=O)C
Canonical Smiles
CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)O)O)O)O)OC1CC(C(C(C1O)O)O)CO)C)OC3O)OC(=O)C
Herb Alias Names
(-)-Maesasaponin III
Molecular Formula
C61H96O28
Num Rotatable Bonds
14