Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21158
- Core Entity Id
- 26704
- Source Entity Count
- 1
- Preferred Name
- Helioscopinin a
- Name En
- Pubchem Id
- 132516471
- Smiles Canonical
- COC1C2C3COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)OC(C1OC6=CC(=O)C7(C(C6C8=C(O2)C=C(C(=C8O7)O)O)(O)O)O)O3)O)O)O)O)O)O
- Molecular Formula
- C33H26O21
- Molecular Weight
- 758.5500
- Inchikey
- YUUWURQWQJRKSA-AFHVKLHSSA-N
- Inchi
- InChI=1S/C33H26O21/c1-48-27-25-14-6-49-29(43)7-2-9(34)20(38)23(41)16(7)17-8(3-10(35)21(39)24(17)42)30(44)53-31(52-14)28(27)51-13-5-15(37)33(47)32(45,46)19(13)18-12(50-25)4-11(36)22(40)26(18)54-33/h2-5,14,19,25,27-28,31,34-36,38-42,45-47H,6H2,1H3/t14-,19?,25-,27+,28-,31+,33?/m1/s1
- Isomeric Smiles
- CO[C@H]1[C@H]2[C@H]3COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O[C@@H]([C@@H]1OC6=CC(=O)C7(C(C6C8=C(O2)C=C(C(=C8O7)O)O)(O)O)O)O3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7760
- Num H Donors
- 11
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.0820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helioscopinin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Helioscopinin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Helioscopinin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Helioscopinin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Helioscopinin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
helioscopinin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028955
Tcmid
9308
Sym Map
SMIT24376
Pub Chem
132516471
Tcmbank
TCMBANKIN045256
Etcm Ingredient
Helioscopinin A
Itcmdb Generated
ITX-INGREDIENT-7B11AC3ADAD6ITX-INGREDIENT-BC74816ADDB9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H26O21/c1-48-27-25-14-6-49-29(43)7-2-9(34)20(38)23(41)16(7)17-8(3-10(35)21(39)24(17)42)30(44)53-31(52-14)28(27)51-13-5-15(37)33(47)32(45,46)19(13)18-12(50-25)4-11(36)22(40)26(18)54-33/h2-5,14,19,25,27-28,31,34-36,38-42,45-47H,6H2,1H3/t14-,19?,25-,27+,28-,31+,33?/m1/s1
Mol Wt
758.550000000001
Smiles
COC1C2C3COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)OC(C1OC6=CC(=O)C7(C(C6C8=C(O2)C=C(C(=C8O7)O)O)(O)O)O)O3)O)O)O)O)O)O
Mol Log P
-0.776
Version
v2
In Ch Ikey
YUUWURQWQJRKSA-AFHVKLHSSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09309.mol2
Reference
660
Num Hdonors
11
Drug Likeness
0.082
Num Hacceptors
21
Isomeric Smiles
CO[C@H]1[C@H]2[C@H]3COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O[C@@H]([C@@H]1OC6=CC(=O)C7(C(C6C8=C(O2)C=C(C(=C8O7)O)O)(O)O)O)O3)O)O)O)O)O)O
Canonical Smiles
COC1C2C3COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)OC(C1OC6=CC(=O)C7(C(C6C8=C(O2)C=C(C(=C8O7)O)O)(O)O)O)O3)O)O)O)O)O)O
Molecular Weight
952.080
Molecular Weight
758.5 g/mol
Molecular Formula
C41H28O27
Molecular Formula
C33H26O21
Molecular Formula
C33H26O21
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.050