ITCMDBv1
IngredientID 25404

Maesasaponin iv3

C62H100O27

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25404
Core Entity Id
31430
Source Entity Count
1
Preferred Name
Maesasaponin iv3
Name En
Pubchem Id
6478542
Smiles Canonical
CCC(=O)OC1C(C(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(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)C)OC3O)C)O)(C)C)OC(=O)C(=CC)C
Molecular Formula
C62H100O27
Molecular Weight
1277.4550
Inchikey
BPSQMOBGGMIVRV-NTAVXQANSA-N
Inchi
InChI=1S/C62H100O27/c1-12-25(3)50(77)88-48-49(84-35(67)13-2)62-32(20-56(48,5)6)61(89-55(62)78)19-15-31-58(9)17-16-34(57(7,8)30(58)14-18-59(31,10)60(61,11)21-33(62)66)83-54-47(87-52-44(76)41(73)37(69)27(22-63)80-52)45(39(71)29(24-65)82-54)85-53-46(42(74)38(70)28(23-64)81-53)86-51-43(75)40(72)36(68)26(4)79-51/h12,26-34,36-49,51-55,63-66,68-76,78H,13-24H2,1-11H3/b25-12+/t26-,27+,28+,29+,30?,31?,32?,33+,34-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49-,51-,52-,53-,54-,55-,58-,59+,60-,61-,62+/m0/s1
Isomeric Smiles
CCC(=O)O[C@H]1[C@@H](C(CC2[C@@]13[C@@H](C[C@@]4([C@@]2(CCC5[C@]4(CCC6[C@@]5(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)O[C@@H]3O)C)O)(C)C)OC(=O)/C(=C/C)/C
Cas Id
Ob Score
Mol Logp
-1.5851
Num H Donors
14
Num H Acceptors
27
Num Rotatable Bonds
15
Drug Likeness
0.0500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Maesasaponin IV3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maesasaponin iv3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maesasaponin iv3
Role
preferred
Source
HERB_v2
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-(propanoyloxy)-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-5,16-dihydroxy-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
Name
2-Butenoic acid, 2-methyl-, (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS,16S)-4-(propanoyloxy)-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-5,16-dihydroxy-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

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-(propanoyloxy)-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-5,16-dihydroxy-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
HBIN034186
Tcmid
13348
Pub Chem
6478542
Tcmbank
TCMBANKIN045620

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C62H100O27/c1-12-25(3)50(77)88-48-49(84-35(67)13-2)62-32(20-56(48,5)6)61(89-55(62)78)19-15-31-58(9)17-16-34(57(7,8)30(58)14-18-59(31,10)60(61,11)21-33(62)66)83-54-47(87-52-44(76)41(73)37(69)27(22-63)80-52)45(39(71)29(24-65)82-54)85-53-46(42(74)38(70)28(23-64)81-53)86-51-43(75)40(72)36(68)26(4)79-51/h12,26-34,36-49,51-55,63-66,68-76,78H,13-24H2,1-11H3/b25-12+/t26-,27+,28+,29+,30?,31?,32?,33+,34-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49-,51-,52-,53-,54-,55-,58-,59+,60-,61-,62+/m0/s1
Mol Wt
1277.455
Mol Log P
-1.585099999999987
In Ch Ikey
BPSQMOBGGMIVRV-NTAVXQANSA-N
Tcm Name
披针杜茎山
Tcm Name2
PI ZHEN DU JING SHAN
Mol2 Path
/TCM_database/2007_3d_all/13355.mol2
Reference
2386
Num Hdonors
14
Tcm Name En
Lanceolate Maesa*
Drug Likeness
0.05
Num Hacceptors
27
Isomeric Smiles
CCC(=O)O[C@H]1[C@@H](C(CC2[C@@]13[C@@H](C[C@@]4([C@@]2(CCC5[C@]4(CCC6[C@@]5(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)O[C@@H]3O)C)O)(C)C)OC(=O)/C(=C/C)/C
Canonical Smiles
CCC(=O)OC1C(C(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(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)C)OC3O)C)O)(C)C)OC(=O)C(=CC)C
Herb Alias Names
2-Butenoic acid, 2-methyl-, (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS,16S)-4-(propanoyloxy)-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-5,16-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2H,5H-14a,4a-(epoxymethano)picen-3-yl ester, (2E)-
Molecular Weight
1277.4 g/mol
Molecular Formula
C62H100O27
Num Rotatable Bonds
15