ITCMDBv1
IngredientID 14222

Chiisanoside

C48H74O19

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

Scalar fields from the final ingredient record.

Ingredient Id
14222
Core Entity Id
18976
Source Entity Count
1
Preferred Name
Chiisanoside
Name En
Pubchem Id
132350832
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC7C8C(C6(CC5)C)(CCC(C8(C(CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O
Molecular Formula
C48H74O19
Molecular Weight
955.1010
Inchikey
JVLBOZIUMGNKQW-JBPVHNHLSA-N
Inchi
InChI=1S/C48H74O19/c1-19(2)22-9-12-48(14-13-45(6)24(30(22)48)15-25-40-46(45,7)11-10-23(20(3)4)47(40,8)28(50)16-29(51)63-25)44(60)67-43-37(58)34(55)32(53)27(65-43)18-61-41-38(59)35(56)39(26(17-49)64-41)66-42-36(57)33(54)31(52)21(5)62-42/h21-28,30-43,49-50,52-59H,1,3,9-18H2,2,4-8H3/t21-,22-,23-,24+,25+,26+,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,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@H]([C@@H]4[C@H]6C[C@@H]7[C@H]8[C@]([C@@]6(CC5)C)(CC[C@H]([C@@]8([C@@H](CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O
Cas Id
89354-01-8
Ob Score
Mol Logp
-0.2945
Num H Donors
10
Num H Acceptors
19
Num Rotatable Bonds
10
Drug Likeness
0.0990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chiisanoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chiisanoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chiisanoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chiisanoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL507957
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507957
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0079549
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0079549
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-121152
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-121152
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2448018
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2448018
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] (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-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] (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL507957CS-0079549HY-121152SCHEMBL2448018[(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] (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas
89354-01-8
Herb
HBIN020291
Tcmid
3520
Tcm Id
164475777
Pub Chem
13235083221626427
Tcmbank
TCMBANKIN047710
Etcm Ingredient
Chiisanoside
Itcmdb Generated
ITX-INGREDIENT-A51373454BB5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H74O19/c1-19(2)22-9-12-48(14-13-45(6)24(30(22)48)15-25-40-46(45,7)11-10-23(20(3)4)47(40,8)28(50)16-29(51)63-25)44(60)67-43-37(58)34(55)32(53)27(65-43)18-61-41-38(59)35(56)39(26(17-49)64-41)66-42-36(57)33(54)31(52)21(5)62-42/h21-28,30-43,49-50,52-59H,1,3,9-18H2,2,4-8H3/t21-,22-,23-,24+,25+,26+,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,45+,46+,47+,48-/m0/s1
Mol Wt
955.101
Cas Id
89354-01-8
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC7C8C(C6(CC5)C)(CCC(C8(C(CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O
Mol Log P
-0.2944999999999894
In Ch Ikey
JVLBOZIUMGNKQW-JBPVHNHLSA-N
Mol2 Path
/TCM_database/2007_3d_all/03520.mol2
Reference
4994
Num Hdonors
10
Drug Likeness
0.099
Num Hacceptors
19
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@H]([C@@H]4[C@H]6C[C@@H]7[C@H]8[C@]([C@@]6(CC5)C)(CC[C@H]([C@@]8([C@@H](CC(=O)O7)O)C)C(=C)C)C)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(C4C6CC7C8C(C6(CC5)C)(CCC(C8(C(CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O
Herb Alias Names
CHEMBL507957SCHEMBL2448018HY-121152CS-0079549[(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] (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate
Molecular Weight
954.480
Molecular Weight
955.09
Molecular Formula
C48H74O19
Molecular Formula
C48H74O19
Molecular Formula
C48H74O19
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.083
Quantitative Estimate Of Drug Likeness（Qed）
0.099