Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25950
- Core Entity Id
- 32036
- Source Entity Count
- 1
- Preferred Name
- Methoxymecambridine
- Name En
- Pubchem Id
- 3037001
- Smiles Canonical
- COC1=C(C(=C2CC3C4=C(CCN3CC2=C1)C(=C5C(=C4OC)OCO5)OC)CO)OC
- Molecular Formula
- C23H27NO7
- Molecular Weight
- 429.4690
- Inchikey
- GDGPIMLRHZVRSD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H27NO7/c1-26-17-7-12-9-24-6-5-13-18(16(24)8-14(12)15(10-25)19(17)27-2)21(29-4)23-22(20(13)28-3)30-11-31-23/h7,16,25H,5-6,8-11H2,1-4H3
- Isomeric Smiles
- COC1=C(C(=C2CC3C4=C(CCN3CC2=C1)C(=C5C(=C4OC)OCO5)OC)CO)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.5975
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methoxymecambridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methoxymecambridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methoxymecambridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3,9,17,18-tetramethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2(10),3,8,15,17,19-hexaen-19-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3,9,17,18-tetramethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2(10),3,8,15,17,19-hexaen-19-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4,10,11,14-Tetramethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4,10,11,14-Tetramethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
104683-31-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
104683-31-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8,13,13a-Tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8,13,13a-Tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00909125
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00909125
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3,9,17,18-tetramethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2(10),3,8,15,17,19-hexaen-19-yl)methanol(4,10,11,14-Tetramethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl)methanol104683-31-05,8,13,13a-Tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-DTXSID00909125
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034855
Npass
NPC284195
Tcmid
13987
Pub Chem
3037001
Tcmbank
TCMBANKIN029296
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H27NO7/c1-26-17-7-12-9-24-6-5-13-18(16(24)8-14(12)15(10-25)19(17)27-2)21(29-4)23-22(20(13)28-3)30-11-31-23/h7,16,25H,5-6,8-11H2,1-4H3
Mol Wt
429.4690000000002
Smiles
COC1=C(C(=C2CC3C4=C(CCN3CC2=C1)C(=C5C(=C4OC)OCO5)OC)CO)OC
Mol Log P
2.597500000000001
In Ch Ikey
GDGPIMLRHZVRSD-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.777
Num Hacceptors
8
Isomeric Smiles
COC1=C(C(=C2CC3C4=C(CCN3CC2=C1)C(=C5C(=C4OC)OCO5)OC)CO)OC
Canonical Smiles
COC1=C(C(=C2CC3C4=C(CCN3CC2=C1)C(=C5C(=C4OC)OCO5)OC)CO)OC
Herb Alias Names
104683-31-05,8,13,13a-Tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-DTXSID00909125(3,9,17,18-tetramethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2(10),3,8,15,17,19-hexaen-19-yl)methanol(4,10,11,14-Tetramethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl)methanol
Molecular Weight
429.5 g/mol
Molecular Formula
C23H27NO7
Molecular Formula
C23H27NO7
Num Rotatable Bonds
5