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
- 25651
- Core Entity Id
- 31706
- Source Entity Count
- 1
- Preferred Name
- Marchantin l
- Name En
- Pubchem Id
- 5319278
- Smiles Canonical
- C1CC2=CC(=C(C(=C2)OC3=CC=C(C=C3)C(CC4=C(C(=CC=C4)O)OC5=CC=CC1=C5)O)O)O
- Molecular Formula
- C28H24O6
- Molecular Weight
- 456.4940
- Inchikey
- QBIZUKZOKBDSKL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H24O6/c29-23-6-2-4-20-16-24(30)19-9-11-21(12-10-19)33-26-15-18(14-25(31)27(26)32)8-7-17-3-1-5-22(13-17)34-28(20)23/h1-6,9-15,24,29-32H,7-8,16H2
- Isomeric Smiles
- C1CC2=CC(=C(C(=C2)OC3=CC=C(C=C3)C(CC4=C(C(=CC=C4)O)OC5=CC=CC1=C5)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.7627
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marchantin l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marchantin l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
marchantin l
Role
preferred
Source
TCMBank
Preferred
Yes
Name
107110-25-8
Role
alias
Source
HERB_v2
Preferred
No
Name
107110-25-8
Role
alias
Source
itcmdb_public
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-4,5,17,23-tetrol
Role
alias
Source
itcmdb_public
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-4,5,17,23-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,19,24-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,19,24-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
107110-25-82,15-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-4,5,17,23-tetrol7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,19,24-tetrol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034479
Npass
NPC44338
Tcmid
13551
Pub Chem
5319278
Tcmbank
TCMBANKIN007514
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O6/c29-23-6-2-4-20-16-24(30)19-9-11-21(12-10-19)33-26-15-18(14-25(31)27(26)32)8-7-17-3-1-5-22(13-17)34-28(20)23/h1-6,9-15,24,29-32H,7-8,16H2
Mol Wt
456.4940000000001
Smiles
C1CC2=CC(=C(C(=C2)OC3=CC=C(C=C3)C(CC4=C(C(=CC=C4)O)OC5=CC=CC1=C5)O)O)O
Mol Log P
5.762700000000008
In Ch Ikey
QBIZUKZOKBDSKL-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.251
Num Hacceptors
6
Isomeric Smiles
C1CC2=CC(=C(C(=C2)OC3=CC=C(C=C3)C(CC4=C(C(=CC=C4)O)OC5=CC=CC1=C5)O)O)O
Canonical Smiles
C1CC2=CC(=C(C(=C2)OC3=CC=C(C=C3)C(CC4=C(C(=CC=C4)O)OC5=CC=CC1=C5)O)O)O
Herb Alias Names
107110-25-82,15-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-4,5,17,23-tetrol7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,19,24-tetrol
Molecular Weight
456.5 g/mol
Molecular Formula
C28H24O6
Molecular Formula
C28H24O6
Num Rotatable Bonds
0