ITCMDBv1
IngredientID 11213

Aralia-saponin v

C54H88O23

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11213
Core Entity Id
15628
Source Entity Count
1
Preferred Name
Aralia-saponin v
Name En
Pubchem Id
71307561
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
Molecular Formula
C54H88O23
Molecular Weight
1105.2750
Inchikey
MROYUZKXUGPCPD-WEHHMEJFSA-N
Inchi
InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(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)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-2.0353
Num H Donors
14
Num H Acceptors
23
Num Rotatable Bonds
12
Drug Likeness
0.0570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Aralia-saponin V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aralia-saponin v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aralia-saponin v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aralia-saponin v
Role
preferred
Source
TCMBank
Preferred
Yes
Name
340963-86-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
340963-86-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS027250685
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS027250685
Role
alias
Source
HERB_v2
Preferred
No
Name
Araloside V
Role
alias
Source
itcmdb_public
Preferred
No
Name
Araloside V
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2272141
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2272141
Role
alias
Source
HERB_v2
Preferred
No
Name
Congmunoside V
Role
alias
Source
itcmdb_public
Preferred
No
Name
Congmunoside V
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6971
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6971
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6970
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6970
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD22124708
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD22124708
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calenduloside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calenduloside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
金盏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN ZHAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potmarigold Calendula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
58231-98-4
Role
alias
Source
HERB_v2
Preferred
No
Name
836A2PAK5H
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70129459
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40206968
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GALACTOPYRANOSYL-(1->3)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-.BETA.-D-GLUCOPYRANOSYL)OXY)-, .BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((o-beta-D-galactopyranosyl-(1->3)-O-(beta-D-glucopyranosyl-(1->2))-beta-D-glucopyranosyl)oxy)-, beta-D-glucopyranosyl ester, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27269404
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-836A2PAK5H
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

340963-86-2AKOS027250685Araloside VCHEMBL2272141Congmunoside VFS-6971HY-N6970MFCD22124708[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateCalenduloside D金盏菊JIN ZHAN JUPotmarigold Calendula58231-98-4836A2PAK5HDTXCID70129459DTXSID40206968OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GALACTOPYRANOSYL-(1->3)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-.BETA.-D-GLUCOPYRANOSYL)OXY)-, .BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.)-Olean-12-en-28-oic acid, 3-((o-beta-D-galactopyranosyl-(1->3)-O-(beta-D-glucopyranosyl-(1->2))-beta-D-glucopyranosyl)oxy)-, beta-D-glucopyranosyl ester, (3beta)-Q27269404UNII-836A2PAK5H

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016581HBIN019385
Npass
NPC21018
Tcmid
16032974
Pub Chem
7130756191617917
Tcmbank
TCMBANKIN004004TCMBANKIN049961
Etcm Ingredient
Aralia-saponin VCalenduloside D
Itcmdb Generated
ITX-INGREDIENT-EBC4D4E046F1ITX-INGREDIENT-1672DCE7DB9F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1
Mol Wt
1105.275000000001
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
Mol Log P
-2.035299999999987
In Ch Ikey
MROYUZKXUGPCPD-WEHHMEJFSA-N
Tcm Name
金盏菊
Tcm Name2
JIN ZHAN JU
Mol2 Path
/TCM_database/2007_3d_all/02974.mol2
Reference
3551
Num Hdonors
14
Tcm Name En
Potmarigold Calendula
Drug Likeness
0.057
Num Hacceptors
23
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(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)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
Herb Alias Names
Araloside VCongmunoside V340963-86-2CHEMBL2272141[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateHY-N6970MFCD22124708AKOS027250685FS-6971
Molecular Weight
1104.570
Molecular Weight
1105.3 g/mol
Molecular Formula
C54H88O23
Molecular Formula
C54H88O23
Molecular Formula
C54H88O23
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.057