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
- 17674
- Core Entity Id
- 22816
- Source Entity Count
- 1
- Preferred Name
- Dutadrupine
- Name En
- Pubchem Id
- 622343
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC3=C2N=C4C(=C3OC)C=CO4)C
- Molecular Formula
- C17H15NO3
- Molecular Weight
- 281.3110
- Inchikey
- BNUBFEHGKQEPIQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-11-14(10)18-16-12(7-9-20-16)15(11)19-3/h4-9H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC3=C2N=C4C(=C3OC)C=CO4)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1738
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dutadrupine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dutadrupine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dutadrupine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-methoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo(8.7.0.02,7.012,16)heptadeca-1(10),2(7),3,8,11,13,16-heptaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-methoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo(8.7.0.02,7.012,16)heptadeca-1(10),2(7),3,8,11,13,16-heptaene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-Dimethyl-3H-furo[2,3-b]pyrano[2,3-H]quinolin-7-yl methyl ether #
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-Dimethyl-3H-furo[2,3-b]pyrano[2,3-H]quinolin-7-yl methyl ether #
Role
alias
Source
HERB_v2
Preferred
No
Name
80151-78-6
Role
alias
Source
HERB_v2
Preferred
No
Name
80151-78-6
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-methoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo(8.7.0.02,7.012,16)heptadeca-1(10),2(7),3,8,11,13,16-heptaene3,3-Dimethyl-3H-furo[2,3-b]pyrano[2,3-H]quinolin-7-yl methyl ether #80151-78-6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024570
Npass
NPC161431
Tcmid
6641
Pub Chem
622343
Tcmbank
TCMBANKIN040069
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-11-14(10)18-16-12(7-9-20-16)15(11)19-3/h4-9H,1-3H3
Mol Wt
281.311
Smiles
CC1(C=CC2=C(O1)C=CC3=C2N=C4C(=C3OC)C=CO4)C
Mol Log P
4.173800000000004
In Ch Ikey
BNUBFEHGKQEPIQ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06642.mol2
Reference
5405
Num Hdonors
0
Drug Likeness
0.671
Num Hacceptors
4
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2N=C4C(=C3OC)C=CO4)C
Canonical Smiles
CC1(C=CC2=C(O1)C=CC3=C2N=C4C(=C3OC)C=CO4)C
Herb Alias Names
11-methoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo(8.7.0.02,7.012,16)heptadeca-1(10),2(7),3,8,11,13,16-heptaene11-methoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8,11,13,16-heptaene80151-78-63,3-Dimethyl-3H-furo[2,3-b]pyrano[2,3-H]quinolin-7-yl methyl ether #
Molecular Weight
281.3 g/mol
Molecular Formula
C17H15NO3
Molecular Formula
C17H15NO3
Num Rotatable Bonds
1