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
- 25645
- Core Entity Id
- 31699
- Source Entity Count
- 1
- Preferred Name
- Marchantin c
- Name En
- Pubchem Id
- 5319272
- Smiles Canonical
- C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5
- Molecular Formula
- C28H24O4
- Molecular Weight
- 424.4960
- Inchikey
- BLRFPCOIKKIKNC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H24O4/c29-25-16-12-21-8-7-20-3-1-5-24(17-20)32-28-22(4-2-6-26(28)30)13-9-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2
- Isomeric Smiles
- C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5
- 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
Marchantin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marchantin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marchantin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
88418-47-7
Role
alias
Source
HERB_v2
Preferred
No
Name
88418-47-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1243029
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1243029
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol88418-47-7CHEMBL1243029
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034473
Npass
NPC134431
Tcmid
13545
Pub Chem
5319272
Tcmbank
TCMBANKIN034297
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O4/c29-25-16-12-21-8-7-20-3-1-5-24(17-20)32-28-22(4-2-6-26(28)30)13-9-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2
Mol Wt
424.4960000000001
Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5
Mol Log P
6.566200000000006
In Ch Ikey
BLRFPCOIKKIKNC-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.335
Num Hacceptors
4
Isomeric Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5
Canonical Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5
Herb Alias Names
2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol2,15-dioxapentacyclo(22.2.2.13,7.110,14.016,21)triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diolCHEMBL124302988418-47-7
Molecular Weight
424.5 g/mol
Molecular Formula
C28H24O4
Molecular Formula
C28H24O4
Num Rotatable Bonds
0