ITCMDBv1
IngredientID 25403

Maesasaponin iv2

C63H100O28

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25403
Core Entity Id
31429
Source Entity Count
1
Preferred Name
Maesasaponin iv2
Name En
Pubchem Id
6478545
Smiles Canonical
CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2OC(=O)C)C)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)OC(=O)C
Molecular Formula
C63H100O28
Molecular Weight
1305.4650
Inchikey
BIAGJORFYDVYPO-UVLNHSHHSA-N
Inchi
InChI=1S/C63H100O28/c1-13-25(2)51(78)90-49-50(82-28(5)68)63-34(20-57(49,6)7)62(91-56(63)79)19-15-33-59(10)17-16-35(58(8,9)32(59)14-18-60(33,11)61(62,12)21-36(63)81-27(4)67)86-55-48(89-53-45(77)42(74)38(70)29(22-64)83-53)46(40(72)31(24-66)85-55)87-54-47(43(75)39(71)30(23-65)84-54)88-52-44(76)41(73)37(69)26(3)80-52/h13,26,29-50,52-56,64-66,69-77,79H,14-24H2,1-12H3/b25-13+/t26-,29+,30+,31+,32?,33?,34?,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,52-,53-,54-,55-,56-,59-,60+,61-,62-,63+/m0/s1
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CCC6[C@@](C5CC[C@@]4(C2CC1(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)CO)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)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
-1.4044
Num H Donors
13
Num H Acceptors
28
Num Rotatable Bonds
15
Drug Likeness
0.0390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Maesasaponin IV2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maesasaponin iv2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maesasaponin iv2
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
2-Butenoic acid, 2-methyl-, (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS,16S)-4,5-bis(acetyloxy)-10-[[O-6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-O-.beta.-D-galactopyranosyl-(1->3)-O-[.beta.-D-galactopyranosyl-(1->2)]-.beta.-D-glucopyranosyl]oxy]octadecahydro-16-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2H,5H-14a,4a-(epoxymethano)picen-3-yl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS,16S)-4,5-bis(acetyloxy)-10-[[O-6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-O-.beta.-D-galactopyranosyl-(1->3)-O-[.beta.-D-galactopyranosyl-(1->2)]-.beta.-D-glucopyranosyl]oxy]octadecahydro-16-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2H,5H-14a,4a-(epoxymethano)picen-3-yl ester, (2E)-
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*2-Butenoic acid, 2-methyl-, (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS,16S)-4,5-bis(acetyloxy)-10-[[O-6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-O-.beta.-D-galactopyranosyl-(1->3)-O-[.beta.-D-galactopyranosyl-(1->2)]-.beta.-D-glucopyranosyl]oxy]octadecahydro-16-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2H,5H-14a,4a-(epoxymethano)picen-3-yl ester, (2E)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034185
Tcmid
13347
Pub Chem
6478545
Tcmbank
TCMBANKIN042180

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C63H100O28/c1-13-25(2)51(78)90-49-50(82-28(5)68)63-34(20-57(49,6)7)62(91-56(63)79)19-15-33-59(10)17-16-35(58(8,9)32(59)14-18-60(33,11)61(62,12)21-36(63)81-27(4)67)86-55-48(89-53-45(77)42(74)38(70)29(22-64)83-53)46(40(72)31(24-66)85-55)87-54-47(43(75)39(71)30(23-65)84-54)88-52-44(76)41(73)37(69)26(3)80-52/h13,26,29-50,52-56,64-66,69-77,79H,14-24H2,1-12H3/b25-13+/t26-,29+,30+,31+,32?,33?,34?,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,52-,53-,54-,55-,56-,59-,60+,61-,62-,63+/m0/s1
Mol Wt
1305.465000000001
Mol Log P
-1.404399999999985
In Ch Ikey
BIAGJORFYDVYPO-UVLNHSHHSA-N
Tcm Name
披针杜茎山
Tcm Name2
PI ZHEN DU JING SHAN
Mol2 Path
/TCM_database/2007_3d_all/13354.mol2
Reference
2386
Num Hdonors
13
Tcm Name En
Lanceolate Maesa*
Drug Likeness
0.039
Num Hacceptors
28
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CCC6[C@@](C5CC[C@@]4(C2CC1(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)CO)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)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2OC(=O)C)C)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)OC(=O)C
Herb Alias Names
2-Butenoic acid, 2-methyl-, (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS,16S)-4,5-bis(acetyloxy)-10-[[O-6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-O-.beta.-D-galactopyranosyl-(1->3)-O-[.beta.-D-galactopyranosyl-(1->2)]-.beta.-D-glucopyranosyl]oxy]octadecahydro-16-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2H,5H-14a,4a-(epoxymethano)picen-3-yl ester, (2E)-
Molecular Weight
1305.4 g/mol
Molecular Formula
C63H100O28
Num Rotatable Bonds
15