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
- 22697
- Core Entity Id
- 28413
- Source Entity Count
- 1
- Preferred Name
- (?)-isolariciresinol-2a-sulfate
- Name En
- Pubchem Id
- 11081062
- Smiles Canonical
- COC1=C(C=C2C(C(C(CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
- Molecular Formula
- C20H24O9S
- Molecular Weight
- 440.4700
- Inchikey
- IHFCQBGVSIXPDS-KPHUOKFYSA-N
- Inchi
- InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26)/t13-,15-,20-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8471
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Isolariciresinol-2a-sulfate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-isolariciresinol-2a-sulfate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-isolariciresinol-2a-sulfate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-isolariciresinol-2a-sulfate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
()-Isolariciresinol-2A-Sulfate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(+)-Isolariciresinol-2a-sulfate()-Isolariciresinol-2A-Sulfate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030848
Npass
NPC284734
Tcmid
11480
Sym Map
SMIT16039
Pub Chem
11081062
Tcmbank
TCMBANKIN004597
Etcm Ingredient
(+)-Isolariciresinol-2a-sulfate
Itcmdb Generated
ITX-INGREDIENT-A790E108171C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26)/t13-,15-,20-/m0/s1
Mol Wt
440.4700000000001
Smiles
COC1=C(C=C2C(C(C(CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
Mol Log P
1.8471
Version
v1
In Ch Ikey
IHFCQBGVSIXPDS-KPHUOKFYSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.474
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
Canonical Smiles
COC1=C(C=C2C(C(C(CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
Molecular Weight
439.110
Molecule Formula
C20H23O9S
Molecular Formula
C20H23O9S-
Molecular Formula
C20H23O9S
Molecular Formula
C20H24O9S
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.474