ITCMDBv1
IngredientID 32874

Scropolioside d

C34H42O17

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Ingredient: 1Target: 2Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32874
Core Entity Id
39734
Source Entity Count
1
Preferred Name
Scropolioside d
Name En
Pubchem Id
101239919
Smiles Canonical
CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C
Molecular Formula
C34H42O17
Molecular Weight
722.6930
Inchikey
XTDOKCBBQODVJW-LTDPXCIYSA-N
Inchi
InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C
Cas Id
148000-43-5
Ob Score
36.6168
Mol Logp
-1.3326
Num H Donors
5
Num H Acceptors
17
Num Rotatable Bonds
11
Drug Likeness
0.0770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Scropolioside D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Scropolioside D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scropolioside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scropolioside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
scropolioside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
scropolioside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ACon1_001947
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001947
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K91121899-001-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K91121899-001-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00179976-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00179976-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00179976-03
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00179976-03
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00097502
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00097502
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

ACon1_001947BRD-K91121899-001-01-1NCGC00179976-01NCGC00179976-03NS00097502[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
148000-43-5
Herb
HBIN043467
Tcmsp
MOL007659
Sym Map
SMIT09051
Pub Chem
10123991964501576918700
Tcmbank
TCMBANKIN027412
Etcm Ingredient
scropolioside D
Itcmdb Generated
ITX-INGREDIENT-CA3F31F1187A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1
Mol Wt
722.6930000000002
Cas Id
148000-43-5
Smiles
CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C
Mol Log P
-1.33259999999999
Version
v1,v2
In Ch Ikey
XTDOKCBBQODVJW-LTDPXCIYSA-N
Ob Score
36.61676736.6167672936.617
Suppress
0
Num Hdonors
5
Drug Likeness
0.077
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C
Molecule Weight
722.76
Canonical Smiles
CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C
Herb Alias Names
[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoateACon1_001947NCGC00179976-01NCGC00179976-03NS00097502BRD-K91121899-001-01-1
Molecular Weight
722.240
Molecular Weight
722.69
Molecular Formula
C34H42O17
Molecular Formula
C34H42O17
Molecular Formula
C34H42O17
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.077