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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1461
- Core Entity Id
- 4814
- Source Entity Count
- 1
- Preferred Name
- 2'-acetylacteoside
- Name En
- Pubchem Id
- 133561657
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
- Molecular Formula
- C31H38O16
- Molecular Weight
- 666.6290
- Inchikey
- ALERZNQPBWWLMW-OMRKUVHCSA-N
- Inchi
- InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O
- Cas Id
- 94492-24-7
- Ob Score
- 3.2149
- Mol Logp
- -0.4451
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-Acetylacteoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3R,4S,5R,6R)-5-Acetyloxy-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-2-(Hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2'-Acetylacteoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2'-Acetylacteoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-Acetylacteoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-acetylacteoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2'-acetylacteoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2R,3R,4S,5R,6R)-5-Acetyloxy-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-2-(Hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2r,3r,4s,5r,6r)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2r,3r,4s,5r,6r)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
干地黄;肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG;ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root;Desertliving Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R,6R)-5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5R,6R)-5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4S,5R,6R)-5-acetoxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-methylol-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3R,4S,5R,6R)-5-acetoxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-3-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Acetylacteoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetylacteoside
Role
alias
Source
HERB_v2
Preferred
No
Name
94492-24-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
94492-24-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030530182
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030530182
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49358
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49358
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD25977378
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD25977378
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31037
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31037
Role
alias
Source
HERB_v2
Preferred
No
Name
PD124371
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD124371
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5R,6R)-5-acetoxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(2R,3R,4S,5R,6R)-5-Acetyloxy-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-2-(Hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate干地黄;肉苁蓉GAN DI HUANG;ROU CONG RONGAdhesive Rehmannia Dried Root;Desertliving Cistanche(2R,3R,4S,5R,6R)-5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4S,5R,6R)-5-acetoxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-methylol-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3R,4S,5R,6R)-5-acetoxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-3-tetrahydropyranyl] ester2-Acetylacteoside94492-24-7AKOS030530182DA-49358MFCD25977378MS-31037PD124371[(2R,3R,4S,5R,6R)-5-acetoxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
94492-24-7
Herb
HBIN005128HBIN005129HBIN006430
Npass
NPC83268
Tcmid
3053066072
Tcmsp
MOL008870
Sym Map
SMIT10084SMIT14131
Tcm Id
8717
Pub Chem
1335616571389114012162999673814627
Tcmbank
TCMBANKIN009822TCMBANKIN051033TCMBANKIN060209
Etcm Ingredient
2'-Acetylacteoside[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Itcmdb Generated
ITX-INGREDIENT-0B19543BFF33ITX-INGREDIENT-5971EECA7AB2ITX-INGREDIENT-8AC80A14F600
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1
Mol Wt
666.6290000000006
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)Oc1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])[C@]([H])(OC(C([H])([H])[H])=O)[C@@]2([H])O[C@@]4([H])[C@
]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O4)c([H])c([H])c1O[H]
Mol Log P
-0.4451000000000007
Version
v1,v2
In Ch Ikey
ALERZNQPBWWLMW-OMRKUVHCSA-N
Ob Score
3.2149483.2149483493.215
Suppress
0
Tcm Name
干地黄;肉苁蓉
Tcm Name2
GAN DI HUANG;ROU CONG RONG
Mol2 Path
/TCM_database/2003_3d_all/82.mol2
Reference
2, 628
Num Hdonors
8
Tcm Name En
Adhesive Rehmannia Dried Root;Desertliving Cistanche
Drug Likeness
0.086
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O
Molecule Weight
666.69
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
2-Acetylacteoside94492-24-7[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateMFCD25977378(2R,3R,4S,5R,6R)-5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoateAKOS030530182DA-49358MS-31037PD124371
Molecular Weight
666.220
Molecular Weight
666.6 g/mol666.69
Molecule Formula
C31H38O16
Molecular Formula
C31H38O16
Molecular Formula
C31H38O16
Molecular Formula
C31H38O16
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.0080.010
Quantitative Estimate Of Drug Likeness（Qed）
0.086