ITCMDBv1
IngredientID 30736

Prosapogenin cp6

C46H74O16

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30736
Core Entity Id
37344
Source Entity Count
1
Preferred Name
Prosapogenin cp6
Name En
Pubchem Id
101920410
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
Molecular Formula
C46H74O16
Molecular Weight
883.0820
Inchikey
IAGSHEHQJJTLLR-YJDNEIJNSA-N
Inchi
InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/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]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.9844
Num H Donors
9
Num H Acceptors
15
Num Rotatable Bonds
8
Drug Likeness
0.1250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Prosapogenin CP6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Prosapogenin CP6
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prosapogenin Cp6
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prosapogenin cp6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prosapogenin cp6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
西藏铁线莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI ZANG TIE XIAN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibet Clematis*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
72629-76-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
72629-76-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760649
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760649
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0027726
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0027726
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57119
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57119
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7008
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7008
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-107235
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-107235
Role
alias
Source
HERB_v2
Preferred
No
Name
Prosapogenin-CP6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prosapogenin-CP6
Role
alias
Source
HERB_v2
Preferred
No
Name
Saponin CP6
Role
alias
Source
HERB_v2
Preferred
No
Name
Saponin CP6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prosapogenin CP5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Prosapogenin Cp5
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prosapogenin cp5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
预知子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fiveleaf Akebia Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

西藏铁线莲XI ZANG TIE XIAN LIANTibet Clematis*(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid72629-76-6AKOS040760649CS-0027726DA-57119FS-7008HY-107235Prosapogenin-CP6Saponin CP6Prosapogenin CP5预知子YU ZHI ZIFiveleaf Akebia Seed

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040879HBIN040878
Tcmid
1793217931
Sym Map
SMIT17335SMIT17334
Tcm Id
1630
Pub Chem
1019204101562534725028689
Tcmbank
TCMBANKIN039373TCMBANKIN022951
Etcm Ingredient
Prosapogenin CP6Prosapogenin CP5
Itcmdb Generated
ITX-INGREDIENT-1670ACBBA6D0ITX-INGREDIENT-342D90F7A2C7ITX-INGREDIENT-007686F009A1ITX-INGREDIENT-B31E89739360

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1
Mol Wt
883.0820000000007
Mol Log P
1.984400000000006
Version
v1,v2
In Ch Ikey
IAGSHEHQJJTLLR-YJDNEIJNSA-N
Suppress
0
Tcm Name
西藏铁线莲
Tcm Name2
XI ZANG TIE XIAN LIAN
Mol2 Path
/TCM_database/2007_3d_all/17946.mol2
Reference
660, 3530
Num Hdonors
9
Tcm Name En
Tibet Clematis*
Drug Likeness
0.125
Num Hacceptors
15
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]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
Herb Alias Names
Saponin CP672629-76-6Prosapogenin-CP6AKOS040760649FS-7008DA-57119HY-107235CS-0027726(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight
882.500
Molecular Formula
C46H74O16
Molecular Formula
C46H74O16
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.799
Quantitative Estimate Of Drug Likeness（Qed）
0.125