Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34082
- Core Entity Id
- 41078
- Source Entity Count
- 1
- Preferred Name
- Strobilanthin
- Name En
- Pubchem Id
- 163815
- Smiles Canonical
- COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=CC=C3)OC4CC(C(O4)(CO)O)O
- Molecular Formula
- C22H22O9
- Molecular Weight
- 430.4090
- Inchikey
- NKBJLRQCKHCYPR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H22O9/c1-27-14-7-17(28-2)21-15(24)9-16(30-18(21)8-14)12-4-3-5-13(6-12)29-20-10-19(25)22(26,11-23)31-20/h3-9,19-20,23,25-26H,10-11H2,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=CC=C3)OC4CC(C(O4)(CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6442
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Strobilanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strobilanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Strobilanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
strobilanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
110282-44-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
110282-44-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[3-[4,5-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[3-[4,5-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-(D-apio-beta-D-furanosyloxy)phenyl)-5,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-(D-apio-beta-D-furanosyloxy)phenyl)-5,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
110282-44-52-[3-[4,5-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one4H-1-Benzopyran-4-one, 2-(4-(D-apio-beta-D-furanosyloxy)phenyl)-5,7-dimethoxy-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044981
Tcmid
20377
Pub Chem
163815
Tcmbank
TCMBANKIN015620
Etcm Ingredient
Strobilanthin
Itcmdb Generated
ITX-INGREDIENT-C4D9AD1E1FBD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O9/c1-27-14-7-17(28-2)21-15(24)9-16(30-18(21)8-14)12-4-3-5-13(6-12)29-20-10-19(25)22(26,11-23)31-20/h3-9,19-20,23,25-26H,10-11H2,1-2H3
Mol Wt
430.4090000000002
Smiles
COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=CC=C3)OC4CC(C(O4)(CO)O)O
Mol Log P
1.644199999999999
In Ch Ikey
NKBJLRQCKHCYPR-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.535
Num Hacceptors
9
Isomeric Smiles
COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=CC=C3)OC4CC(C(O4)(CO)O)O
Canonical Smiles
COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=CC=C3)OC4CC(C(O4)(CO)O)O
Herb Alias Names
110282-44-52-[3-[4,5-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one4H-1-Benzopyran-4-one, 2-(4-(D-apio-beta-D-furanosyloxy)phenyl)-5,7-dimethoxy-
Molecular Weight
430.130
Molecular Weight
430.4 g/mol
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.535