ITCMDBv1
IngredientID 33295

Sibiricose a1

C23H32O15

Back to Browse

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: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33295
Core Entity Id
40200
Source Entity Count
1
Preferred Name
Sibiricose a1
Name En
Pubchem Id
6326016
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
Molecular Formula
C23H32O15
Molecular Weight
548.4940
Inchikey
DJBWDHVUJCXYBH-IBVGEFGBSA-N
Inchi
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-3.4085
Num H Donors
8
Num H Acceptors
15
Num Rotatable Bonds
10
Drug Likeness
0.1050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sibiricose A1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sibiricose A1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sibiricose A1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sibiricose a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sibiricose a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
XI BO L l YA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
139726-40-2
Role
alias
Source
HERB_v2
Preferred
No
Name
139726-40-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762345
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762345
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:139462
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:139462
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77838
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77838
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301347715
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301347715
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8208
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8208
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-30046
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-30046
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385221-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385221-01
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sucrose,9ci,8ci; 6-o-(4-hydroxy-3,5-dimethoxycinnamoyl)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sucrose,9ci,8ci; 6-o-(4-hydroxy-3,5-dimethoxycinnamoyl)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arillanin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arillanin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
西伯利亚远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI BO LI YA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
arillanin c
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

XI BO L l YA YUAN ZHI139726-40-2AKOS040762345CHEBI:139462DA-77838DTXSID301347715HY-N8208MS-30046NCGC00385221-01[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateSucrose,9ci,8ci; 6-o-(4-hydroxy-3,5-dimethoxycinnamoyl)Arillanin C西伯利亚远志XI BO LI YA YUAN ZHISiberian Milkwort

Cross References

Trusted external identifiers retained for this final record.

Cas
139726-40-2
Herb
HBIN043968HBIN045086HBIN016743
Npass
NPC269857NPC240364
Tcmid
252941683
Sym Map
SMIT26792
Tcm Id
718
Pub Chem
632601611972419
Tcmbank
TCMBANKIN034880TCMBANKIN024832TCMBANKIN049478TCMBANKIN061748
Etcm Ingredient
Sibiricose A1Arillanin C
Itcmdb Generated
ITX-INGREDIENT-15E537886A35ITX-INGREDIENT-EED71AB5D337ITX-INGREDIENT-F786564154B8ITX-INGREDIENT-847931816529ITX-INGREDIENT-D1D53E89E044

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients
In Ch I
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
Mol Wt
548.4940000000004
Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
Mol Log P
-3.408499999999997
Version
v2
In Ch Ikey
DJBWDHVUJCXYBH-IBVGEFGBSA-N
Suppress
0
Tcm Name
西伯利亚远志
Tcm Name2
XI BO L l YA YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/01683.mol2
Reference
691
Num Hdonors
8
Tcm Name En
Siberian Milkwort
Drug Likeness
0.105
Num Hacceptors
15
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
Herb Alias Names
139726-40-2[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateCHEBI:139462DTXSID301347715HY-N8208AKOS040762345NCGC00385221-01DA-77838MS-30046
Molecular Weight
548.170
Molecular Weight
548.49
Molecule Formula
C23H32O16
Molecular Formula
C23H32O15
Molecular Formula
C23H32O15
Molecular Formula
C23H32O15
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.105