Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8384
- Core Entity Id
- 12489
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxy-3,6-bis(tigloyloxy)tropane
- Name En
- Pubchem Id
- 12960452
- Smiles Canonical
- CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)C(=CC)C)O
- Molecular Formula
- C18H27NO5
- Molecular Weight
- 337.4160
- Inchikey
- FRQMNJFBOJQRAQ-JMQWPVDRSA-N
- Inchi
- InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+
- Isomeric Smiles
- C/C=C(\C)/C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)/C(=C/C)/C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5797
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-3,6-bis(tigloyloxy)tropane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-3,6-bis(tigloyloxy)tropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-3,6-bis(tigloyloxy)tropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-3,6-bis(tigloyloxy)tropane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6,7-Tropanetriol, 3,6-ditiglate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,7-Tropanetriol, 3,6-ditiglate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-Ditigloyloxy-7-hydroxytropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-Ditigloyloxy-7-hydroxytropane
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-ditigloyloxytropan-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-ditigloyloxytropan-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha,6beta-Ditigloyloxytropan-7beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha,6beta-Ditigloyloxytropan-7beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-3,6-ditigloyloxytropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-3,6-ditigloyloxytropane
Role
alias
Source
HERB_v2
Preferred
No
Name
7159-86-6
Role
alias
Source
HERB_v2
Preferred
No
Name
7159-86-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169768
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169768
Role
alias
Source
itcmdb_public
Preferred
No
Name
FRQMNJFBOJQRAQ-JMQWPVDRSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FRQMNJFBOJQRAQ-JMQWPVDRSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,6,7-Tropanetriol, 3,6-ditiglate3,6-Ditigloyloxy-7-hydroxytropane3,6-ditigloyloxytropan-7-ol3alpha,6beta-Ditigloyloxytropan-7beta-ol7-Hydroxy-3,6-ditigloyloxytropane7159-86-6CHEBI:169768FRQMNJFBOJQRAQ-JMQWPVDRSA-N[6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013226
Tcmid
9855
Pub Chem
1296045221159066
Tcmbank
TCMBANKIN024466
Etcm Ingredient
7-Hydroxy-3,6-bis(tigloyloxy)tropane
Itcmdb Generated
ITX-INGREDIENT-C6288C203266
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+
Mol Wt
337.4160000000001
Smiles
CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)C(=CC)C)O
Mol Log P
1.5797
In Ch Ikey
FRQMNJFBOJQRAQ-JMQWPVDRSA-N
Num Hdonors
1
Drug Likeness
0.62
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)/C(=C/C)/C)O
Canonical Smiles
CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)C(=CC)C)O
Herb Alias Names
3,6-ditigloyloxytropan-7-ol[6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate7159-86-63alpha,6beta-Ditigloyloxytropan-7beta-olCHEBI:169768FRQMNJFBOJQRAQ-JMQWPVDRSA-N3,6-Ditigloyloxy-7-hydroxytropane7-Hydroxy-3,6-ditigloyloxytropane3,6,7-Tropanetriol, 3,6-ditiglate
Molecular Weight
337.190
Molecular Weight
337.4 g/mol
Molecular Formula
C18H27NO5
Molecular Formula
C18H27NO5
Molecular Formula
C18H27NO5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.620