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: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13453
- Core Entity Id
- 18122
- Source Entity Count
- 1
- Preferred Name
- Calendula officinalis glycoside f
- Name En
- Pubchem Id
- 124485166
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C36H56O9
- Molecular Weight
- 632.8350
- Inchikey
- IUCHKMAZAWJNBJ-VSJXWKSJSA-N
- Inchi
- InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21+,22-,23+,24+,25+,26-,27+,29-,33+,34-,35-,36+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1501
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calendula officinalis Glycoside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calendula officinalis Glycoside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calendula officinalis glycoside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calendula officinalis glycoside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
空心苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KONG XIN XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alligator Alternanthera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
空心苋KONG XIN XIANAlligator Alternanthera
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019384
Tcmid
2973
Pub Chem
124485166
Tcmbank
TCMBANKIN041036TCMBANKIN059619
Etcm Ingredient
Calendula officinalis Glycoside F
Itcmdb Generated
ITX-INGREDIENT-499E64FC0FEFITX-INGREDIENT-7F8939508F9C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21+,22-,23+,24+,25+,26-,27+,29-,33+,34-,35-,36+/m1/s1
Mol Wt
632.8350000000006
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
5.150100000000005
In Ch Ikey
IUCHKMAZAWJNBJ-VSJXWKSJSA-N
Tcm Name
空心苋
Tcm Name2
KONG XIN XIAN
Mol2 Path
/TCM_database/2007_3d_all/02973.mol2
Reference
658, 700, 1521, 3551
Num Hdonors
5
Tcm Name En
Alligator Alternanthera
Drug Likeness
0.209
Num Hacceptors
7
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Molecular Weight
46.040
Molecular Weight
632.82
Molecular Formula
C2H6O
Molecular Formula
C36H56O9
Molecular Formula
C36H56O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.407