Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32872
- Core Entity Id
- 39732
- Source Entity Count
- 1
- Preferred Name
- Scropolioside a
- Name En
- Pubchem Id
- 6449923
- 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=C(C=C6)OC)OC(=O)C
- Molecular Formula
- C35H44O18
- Molecular Weight
- 752.7190
- Inchikey
- RRBUKTFTHGQFCF-MLFNGFKZSA-N
- Inchi
- InChI=1S/C35H44O18/c1-15-27(47-16(2)38)29(50-22(40)10-7-18-5-8-19(44-4)9-6-18)30(48-17(3)39)34(46-15)51-28-20-11-12-45-32(23(20)35(14-37)31(28)53-35)52-33-26(43)25(42)24(41)21(13-36)49-33/h5-12,15,20-21,23-34,36-37,41-43H,13-14H2,1-4H3/b10-7+/t15-,20+,21+,23+,24+,25-,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+/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=C(C=C6)OC)OC(=O)C
- Cas Id
- 116064-68-7
- Ob Score
- 12.9950
- Mol Logp
- -1.3240
- Num H Donors
- 5
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scropolioside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Scropolioside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scropolioside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scropolioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
scropolioside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
scropolioside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
116064-68-7
Role
alias
Source
HERB_v2
Preferred
No
Name
116064-68-7
Role
alias
Source
itcmdb_public
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-(4-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
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-(4-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
116064-68-7[(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-(4-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
116064-68-7
Herb
HBIN043465
Tcmsp
MOL007656
Sym Map
SMIT09048
Pub Chem
6449923
Tcmbank
TCMBANKIN026716
Etcm Ingredient
scropolioside A
Itcmdb Generated
ITX-INGREDIENT-BEC0C8BA3959
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H44O18/c1-15-27(47-16(2)38)29(50-22(40)10-7-18-5-8-19(44-4)9-6-18)30(48-17(3)39)34(46-15)51-28-20-11-12-45-32(23(20)35(14-37)31(28)53-35)52-33-26(43)25(42)24(41)21(13-36)49-33/h5-12,15,20-21,23-34,36-37,41-43H,13-14H2,1-4H3/b10-7+/t15-,20+,21+,23+,24+,25-,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+/m0/s1
Mol Wt
752.7190000000002
Cas Id
116064-68-7
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=C(C=C6)OC)OC(=O)C
Mol Log P
-1.323999999999989
Version
v1,v2
In Ch Ikey
RRBUKTFTHGQFCF-MLFNGFKZSA-N
Ob Score
12.99512.99511112.9951112
Suppress
0
Num Hdonors
5
Drug Likeness
0.072
Num Hacceptors
18
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=C(C=C6)OC)OC(=O)C
Molecule Weight
752.79
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=C(C=C6)OC)OC(=O)C
Herb Alias Names
116064-68-7[(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-(4-methoxyphenyl)prop-2-enoate((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-(4-methoxyphenyl)prop-2-enoate
Molecular Weight
752.250
Molecular Weight
752.71
Molecular Formula
C35H44O18
Molecular Formula
C35H44O18
Molecular Formula
C35H44O18
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.852
Quantitative Estimate Of Drug Likeness（Qed）
0.072