ITCMDBv1
IngredientID 14239

Chinenoside ii

C49H78O22

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14239
Core Entity Id
18995
Source Entity Count
1
Preferred Name
Chinenoside ii
Name En
Pubchem Id
101687168
Smiles Canonical
CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
Molecular Formula
C49H78O22
Molecular Weight
1019.1410
Inchikey
ALMJXWPCHVBUTP-IPQNAOPGSA-N
Inchi
InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3/t19-,21+,22-,23+,24+,25-,27-,28-,30+,31-,32-,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48-,49+/m1/s1
Isomeric Smiles
CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Cas Id
172589-64-9
Ob Score
Mol Logp
-2.5485
Num H Donors
12
Num H Acceptors
22
Num Rotatable Bonds
14
Drug Likeness
0.0800
Polar Surface Area
360.0000
Molecular Volume
669.0000
Alogp
-3.0000

Names

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

Name
Chinenoside II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chinenoside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chinenoside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chinenoside ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-((2R,3R,4R,5S,6R)-3,4-dihydroxy-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-6-(((2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-6-en-19-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
Role
alias
Source
HERB_v2
Preferred
No
Name
26-O-Glucopyranosyl-3,26-dihydroxy-5alpha-furost-20(22)en-6-one 3-O-xylopyranosyl-1-4-(arabinopyranosyl-1-6-)glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
26-O-Glucopyranosyl-3,26-dihydroxy-5alpha-furost-20(22)en-6-one 3-O-xylopyranosyl-1-4-(arabinopyranosyl-1-6-)glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192190
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192190
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-((2R,3R,4R,5S,6R)-3,4-dihydroxy-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-6-(((2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-6-en-19-one(1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one26-O-Glucopyranosyl-3,26-dihydroxy-5alpha-furost-20(22)en-6-one 3-O-xylopyranosyl-1-4-(arabinopyranosyl-1-6-)glucopyranosideCHEBI:192190

Cross References

Trusted external identifiers retained for this final record.

Cas
172589-64-9
Herb
HBIN020317
Tcmid
3529
Tcm Id
5773
Pub Chem
101687168131753112
Tcmbank
TCMBANKIN044795
Etcm Ingredient
Chinenoside II
Itcmdb Generated
ITX-INGREDIENT-341C320D5E83

Attributes

Merged source attributes and domain-specific metadata.

Alog P
-3
In Ch I
InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3/t19-,21+,22-,23+,24+,25-,27-,28-,30+,31-,32-,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48-,49+/m1/s1
Mol Wt
1019.141000000001
Cas Id
172589-64-9
Smiles
CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
37 Flag
37
C Count
49
Mol Log P
-2.548499999999984
N Count
0
O Count
23
P Count
0
S Count
0
In Ch Ikey
ALMJXWPCHVBUTP-IPQNAOPGSA-N
Mol2 Path
/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/chinenoside II.mol2
Reference
2165
Num Hdonors
12
Num H Donors
12
Drug Likeness
0.08
Num Hacceptors
22
Isomeric Smiles
CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Num H Acceptors
23
Canonical Smiles
CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
Herb Alias Names
(1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one(1R,2S,4S,8S,9S,12S,13R,16S,18S)-16-((2R,3R,4R,5S,6R)-3,4-dihydroxy-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-6-(((2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-6-en-19-oneCHEBI:19219026-O-Glucopyranosyl-3,26-dihydroxy-5alpha-furost-20(22)en-6-one 3-O-xylopyranosyl-1-4-(arabinopyranosyl-1-6-)glucopyranoside
Molecular Weight
1032.480
Molecular Volume
669
Molecular Weight
1019.13
Molecular Formula
C49H76O23
Molecular Formula
C49H78O22
Molecular Formula
C49H78O22
Num Rotatable Bonds
14
Num Rotatable Bonds
14
Molecular Polar Surface Area
360
Fda Maximum Daily Dose (Fdamdd)
0.050
Quantitative Estimate Of Drug Likeness（Qed）
0.076