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
- 30441
- Core Entity Id
- 37021
- Source Entity Count
- 1
- Preferred Name
- Polysyphorin
- Name En
- Pubchem Id
- 44559993
- Smiles Canonical
- CC=CC1=CC(=C(C(=C1)OC)OC(C)C(C2=CC(=C(C(=C2)OC)OC)OC)O)OC
- Molecular Formula
- C23H30O7
- Molecular Weight
- 418.4860
- Inchikey
- FLBWVIKFCMUTDS-IPHDZNCISA-N
- Inchi
- InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21-/m1/s1
- Isomeric Smiles
- C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.2636
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polysyphorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polysyphorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polysyphorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
polysyphorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL460235
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL460235
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13395816
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13395816
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL460235SCHEMBL13395816
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040515
Npass
NPC210623
Tcmid
17674
Pub Chem
44559993
Tcmbank
TCMBANKIN025203
Etcm Ingredient
Polysyphorin
Itcmdb Generated
ITX-INGREDIENT-D0C1D5FD511E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21-/m1/s1
Mol Wt
418.4860000000002
Smiles
CC=CC1=CC(=C(C(=C1)OC)OC(C)C(C2=CC(=C(C(=C2)OC)OC)OC)O)OC
Mol Log P
4.263600000000004
In Ch Ikey
FLBWVIKFCMUTDS-IPHDZNCISA-N
Num Hdonors
1
Drug Likeness
0.618
Num Hacceptors
7
Isomeric Smiles
C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC
Canonical Smiles
CC=CC1=CC(=C(C(=C1)OC)OC(C)C(C2=CC(=C(C(=C2)OC)OC)OC)O)OC
Herb Alias Names
CHEMBL460235SCHEMBL13395816
Molecular Weight
418.200
Molecular Weight
418.5 g/mol
Molecular Formula
C23H30O7
Molecular Formula
C23H30O7
Molecular Formula
C23H30O7
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.618