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
- 25647
- Core Entity Id
- 31701
- Source Entity Count
- 1
- Preferred Name
- Marchantin e
- Name En
- Pubchem Id
- 5319274
- Smiles Canonical
- COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
- Molecular Formula
- C29H26O6
- Molecular Weight
- 470.5210
- Inchikey
- FMXHHHCREWAZNN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H26O6/c1-33-26-15-19-4-2-6-23(14-19)35-29-20(5-3-7-24(29)30)11-8-18-9-12-22(13-10-18)34-27-17-21(26)16-25(31)28(27)32/h2-7,9-10,12-14,16-17,26,30-32H,8,11,15H2,1H3
- Isomeric Smiles
- COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
- Cas Id
- Ob Score
- Mol Logp
- 6.4168
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marchantin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marchantin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
marchantin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-methoxy-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-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-methoxy-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-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
98093-91-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
98093-91-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50615501
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50615501
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229163
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229163
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2040590
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2040590
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301349428
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301349428
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-methoxy-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-triol98093-91-5BDBM50615501CHEBI:229163CHEMBL2040590DTXSID301349428
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034475
Npass
NPC22317
Tcmid
13547
Pub Chem
5319274
Tcmbank
TCMBANKIN006906
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H26O6/c1-33-26-15-19-4-2-6-23(14-19)35-29-20(5-3-7-24(29)30)11-8-18-9-12-22(13-10-18)34-27-17-21(26)16-25(31)28(27)32/h2-7,9-10,12-14,16-17,26,30-32H,8,11,15H2,1H3
Mol Wt
470.5210000000001
Smiles
COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
Mol Log P
6.416800000000007
In Ch Ikey
FMXHHHCREWAZNN-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.278
Num Hacceptors
6
Isomeric Smiles
COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
Canonical Smiles
COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O
Herb Alias Names
8-methoxy-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-triol98093-91-58-methoxy-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-triolCHEMBL2040590CHEBI:229163DTXSID301349428BDBM50615501
Molecular Weight
470.5 g/mol
Molecular Formula
C29H26O6
Molecular Formula
C29H26O6
Num Rotatable Bonds
1