Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17822
- Core Entity Id
- 22982
- Source Entity Count
- 1
- Preferred Name
- Ebractelatinoside b
- Name En
- Pubchem Id
- 5316985
- Smiles Canonical
- CC(=O)C1=C(C(=C(C=C1OC)O)CC2=C(C=C(C(=C2O)C(=O)C)OC)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C25H30O13
- Molecular Weight
- 538.5020
- Inchikey
- LRVSUSHNMPNSDW-RBZNUJCTSA-N
- Inchi
- InChI=1S/C25H30O13/c1-9(27)18-15(35-3)6-13(29)11(20(18)30)5-12-14(7-16(36-4)19(10(2)28)21(12)31)37-25-24(34)23(33)22(32)17(8-26)38-25/h6-7,17,22-26,29-34H,5,8H2,1-4H3/t17-,22-,23+,24-,25-/m1/s1
- Isomeric Smiles
- CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.0047
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ebractelatinoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ebractelatinoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ebractelatinoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ebractelatinoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ebractelatinoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[3-[[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUZQ
Role
alias
Source
TCMBank
Preferred
No
Name
月腺大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE XIAN DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EbracteoIate Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[3-[[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanoneAC1NSUZQ月腺大戟YUE XIAN DA JIEbracteoIate Euphorbia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024769
Npass
NPC61168
Tcmid
6666
Sym Map
SMIT15213
Pub Chem
5316985
Tcmbank
TCMBANKIN008931TCMBANKIN055825
Etcm Ingredient
Ebractelatinoside B
Itcmdb Generated
ITX-INGREDIENT-000377C3B051ITX-INGREDIENT-FD6105DFEC05
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H30O13/c1-9(27)18-15(35-3)6-13(29)11(20(18)30)5-12-14(7-16(36-4)19(10(2)28)21(12)31)37-25-24(34)23(33)22(32)17(8-26)38-25/h6-7,17,22-26,29-34H,5,8H2,1-4H3/t17-,22-,23+,24-,25-/m1/s1
Mol Wt
538.5020000000002
Smiles
CC(=O)C1=C(C(=C(C=C1OC)O)CC2=C(C=C(C(=C2O)C(=O)C)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Mol Log P
-0.004699999999998927
Version
v1,v2
In Ch Ikey
LRVSUSHNMPNSDW-RBZNUJCTSA-N
Suppress
0
Tcm Name
月腺大戟
Tcm Name2
YUE XIAN DA JI
Mol2 Path
/TCM_database/2003_3d_all/2639.mol2
Reference
678
Num Hdonors
7
Tcm Name En
EbracteoIate Euphorbia
Drug Likeness
0.21
Num Hacceptors
13
Isomeric Smiles
CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C)O)O)OC
Canonical Smiles
CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C)O)O)OC
Molecular Weight
538.170
Molecule Formula
C25H30O13
Molecular Formula
C25H30O13
Molecular Formula
C25H30O13
Molecular Formula
C25H30O13
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.210