Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25644
- Core Entity Id
- 31698
- Source Entity Count
- 1
- Preferred Name
- Marchantin b
- Name En
- Pubchem Id
- 5319271
- Smiles Canonical
- C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
- Molecular Formula
- C28H24O6
- Molecular Weight
- 456.4940
- Inchikey
- NCHXANMHUQGJGW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H24O6/c29-23-13-10-20-9-6-17-7-11-21(12-8-17)33-25-16-19(15-24(30)26(25)31)5-4-18-2-1-3-22(14-18)34-28(20)27(23)32/h1-3,7-8,10-16,29-32H,4-6,9H2
- Isomeric Smiles
- C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.9774
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marchantin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marchantin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marchantin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,15-dioxapentacyclo(22.2.2.13,7.110,14.016,21)triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,15-dioxapentacyclo(22.2.2.13,7.110,14.016,21)triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
88418-48-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
88418-48-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50615499
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50615499
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2040593
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2040593
Role
alias
Source
itcmdb_public
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(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol88418-48-8BDBM50615499CHEMBL2040593
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034472
Npass
NPC256307
Tcmid
13544
Pub Chem
5319271
Tcmbank
TCMBANKIN032616
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O6/c29-23-13-10-20-9-6-17-7-11-21(12-8-17)33-25-16-19(15-24(30)26(25)31)5-4-18-2-1-3-22(14-18)34-28(20)27(23)32/h1-3,7-8,10-16,29-32H,4-6,9H2
Mol Wt
456.4940000000002
Smiles
C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Mol Log P
5.977400000000006
In Ch Ikey
NCHXANMHUQGJGW-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.243
Num Hacceptors
6
Isomeric Smiles
C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Canonical Smiles
C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Herb Alias Names
2,15-dioxapentacyclo(22.2.2.13,7.110,14.016,21)triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrolCHEMBL2040593BDBM5061549988418-48-8
Molecular Weight
456.5 g/mol
Molecular Formula
C28H24O6
Molecular Formula
C28H24O6
Num Rotatable Bonds
0