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
- 17823
- Core Entity Id
- 22983
- Source Entity Count
- 1
- Preferred Name
- Ebractelatinoside c
- Name En
- Pubchem Id
- 11972342
- Smiles Canonical
- CC1=C(C=C(C(=C1O)C(=O)C)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
- Molecular Formula
- C21H30O13
- Molecular Weight
- 490.4580
- Inchikey
- MLDVGBARRHTICX-JELAITBFSA-N
- Inchi
- InChI=1S/C21H30O13/c1-7-10(4-11(30-3)13(8(2)22)14(7)24)33-21-19(29)17(27)16(26)12(34-21)6-32-20-18(28)15(25)9(23)5-31-20/h4,9,12,15-21,23-29H,5-6H2,1-3H3/t9-,12-,15+,16-,17+,18-,19-,20+,21-/m1/s1
- Isomeric Smiles
- CC1=C(C(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC)C(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4462
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ebractelatinoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ebractelatinoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ebractelatinoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ebractelatinoside c
Role
preferred
Source
TCMBank
Preferred
Yes
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.
月腺大戟YUE XIAN DA JIEbracteoIate Euphorbia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024770
Npass
NPC173936
Tcmid
6667
Pub Chem
11972342
Tcmbank
TCMBANKIN023598TCMBANKIN055826
Etcm Ingredient
Ebractelatinoside C
Itcmdb Generated
ITX-INGREDIENT-ED4BC5AD2417ITX-INGREDIENT-4EF02811DD45
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O13/c1-7-10(4-11(30-3)13(8(2)22)14(7)24)33-21-19(29)17(27)16(26)12(34-21)6-32-20-18(28)15(25)9(23)5-31-20/h4,9,12,15-21,23-29H,5-6H2,1-3H3/t9-,12-,15+,16-,17+,18-,19-,20+,21-/m1/s1
Mol Wt
490.4580000000002
Smiles
CC1=C(C=C(C(=C1O)C(=O)C)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Mol Log P
-2.446179999999997
In Ch Ikey
MLDVGBARRHTICX-JELAITBFSA-N
Tcm Name
月腺大戟
Tcm Name2
YUE XIAN DA JI
Mol2 Path
/TCM_database/2003_3d_all/2640.mol2
Reference
678
Num Hdonors
7
Tcm Name En
EbracteoIate Euphorbia
Drug Likeness
0.199
Num Hacceptors
13
Isomeric Smiles
CC1=C(C(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC)C(=O)C)O
Canonical Smiles
CC1=C(C(=C(C=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC)C(=O)C)O
Molecular Weight
490.170
Molecular Formula
C21H30O13
Molecular Formula
C21H30O13
Molecular Formula
C21H30O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.199