Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22757
- Core Entity Id
- 28478
- Source Entity Count
- 1
- Preferred Name
- Isomarchantin c
- Name En
- Pubchem Id
- 13831039
- Smiles Canonical
- C1CC2=CC(=CC=C2)OC3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O
- Molecular Formula
- C28H24O4
- Molecular Weight
- 424.4960
- Inchikey
- NTXTVDLVUWOMKO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H24O4/c29-25-16-12-21-9-13-22-4-2-6-26(30)28(22)32-24-5-1-3-20(17-24)8-7-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2
- Isomeric Smiles
- C1CC2=CC(=CC=C2)OC3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O
- Cas Id
- Ob Score
- Mol Logp
- 6.5662
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomarchantin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isomarchantin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomarchantin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomarchantin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
地梭罗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI SUO LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
110267-43-1
Role
alias
Source
HERB_v2
Preferred
No
Name
110267-43-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,16-dioxapentacyclo(22.2.2.13,7.117,21.010,15)triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,16-dioxapentacyclo(22.2.2.13,7.117,21.010,15)triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462746
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462746
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
地梭罗DI SUO LUO110267-43-12,16-dioxapentacyclo(22.2.2.13,7.117,21.010,15)triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,14-diolCHEMBL462746
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030926
Npass
NPC156854
Tcmid
11525
Pub Chem
13831039
Tcmbank
TCMBANKIN038042
Etcm Ingredient
Isomarchantin C
Itcmdb Generated
ITX-INGREDIENT-AF31AB0E9674
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O4/c29-25-16-12-21-9-13-22-4-2-6-26(30)28(22)32-24-5-1-3-20(17-24)8-7-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2
Mol Wt
424.4960000000001
Mol Log P
6.566200000000006
In Ch Ikey
NTXTVDLVUWOMKO-UHFFFAOYSA-N
Tcm Name
地梭罗
Tcm Name2
DI SUO LUO
Mol2 Path
/TCM_database/2007_3d_all/11528.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.335
Num Hacceptors
4
Isomeric Smiles
C1CC2=CC(=CC=C2)OC3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O
Canonical Smiles
C1CC2=CC(=CC=C2)OC3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O
Herb Alias Names
2,16-dioxapentacyclo(22.2.2.13,7.117,21.010,15)triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,14-diol2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,14-diolCHEMBL462746110267-43-1
Molecular Weight
424.170
Molecular Weight
424.5 g/mol
Molecular Formula
C28H24O4
Molecular Formula
C28H24O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.335