ITCMDBv1
IngredientID 21553

Hnsaponin h

C48H78O18

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

Scalar fields from the final ingredient record.

Ingredient Id
21553
Core Entity Id
27142
Source Entity Count
1
Preferred Name
Hnsaponin h
Name En
Pubchem Id
171596
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula
C48H78O18
Molecular Weight
943.1340
Inchikey
YGSBJLPWANWGED-HYXYOFMCSA-N
Inchi
InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(51)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-21H2,1-7H3/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp
0.1405
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
9
Drug Likeness
0.1080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
HN Saponin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
HN Saponin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hnsaponin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hnsaponin h
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
3beta,23-dihydroxyolean-12-en-28-oic acid O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosy1-(1->6)-beta-D-glucopyranosy1 ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,23-dihydroxyolean-12-en-28-oic acid O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosy1-(1->6)-beta-D-glucopyranosy1 ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
57539-70-5
Role
alias
Source
HERB_v2
Preferred
No
Name
57539-70-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50322752
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50322752
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL540943
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL540943
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cussonoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cussonoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801346774
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801346774
Role
alias
Source
HERB_v2
Preferred
No
Name
HN saponin H
Role
alias
Source
itcmdb_public
Preferred
No
Name
HN saponin H
Role
alias
Source
HERB_v2
Preferred
No
Name
Hederagenin 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Hederagenin 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kizuta Cirensenoside O Saponin K3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kizuta Cirensenoside O Saponin K3
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hederagenin 28-glycosyl esters; 28-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hederagenin 28-glycosyl esters; 28-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

HN Saponin H西藏铁线莲XI ZANG TIE XIAN LIANTibet Clematis*3beta,23-dihydroxyolean-12-en-28-oic acid O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosy1-(1->6)-beta-D-glucopyranosy1 ester57539-70-5BDBM50322752CHEMBL540943Cussonoside ADTXSID801346774Hederagenin 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl esterKizuta Cirensenoside O Saponin K3[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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-carboxylateHederagenin 28-glycosyl esters; 28-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester

Cross References

Trusted external identifiers retained for this final record.

Cas
57539-70-5
Herb
HBIN029448HBIN028848
Npass
NPC102439
Tcmid
92729572
Tcm Id
3847
Pub Chem
171596
Tcmbank
TCMBANKIN008793TCMBANKIN025735
Etcm Ingredient
HN Saponin H
Itcmdb Generated
ITX-INGREDIENT-2AFC89ADEC67ITX-INGREDIENT-43542DC82215

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(51)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-21H2,1-7H3/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
Mol Wt
943.1340000000001
Mol Log P
0.1405000000000077
In Ch Ikey
YGSBJLPWANWGED-HYXYOFMCSA-N
Tcm Name
西藏铁线莲
Tcm Name2
XI ZANG TIE XIAN LIAN
Mol2 Path
/TCM_database/2007_3d_all/09573.mol2
Reference
3530
Num Hdonors
11
Tcm Name En
Tibet Clematis*
Drug Likeness
0.108
Num Hacceptors
18
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)C)O)O)O)CO)O)O)O
Herb Alias Names
Cussonoside A57539-70-5CHEMBL540943[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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-carboxylateKizuta Cirensenoside O Saponin K3HN saponin HDTXSID801346774BDBM50322752Hederagenin 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester3beta,23-dihydroxyolean-12-en-28-oic acid O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosy1-(1->6)-beta-D-glucopyranosy1 ester
Molecular Weight
956.530
Molecular Weight
943.12
Molecular Formula
C49H80O18
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.199
Quantitative Estimate Of Drug Likeness（Qed）
0.110