ITCMDBv1
IngredientID 30617

Pretazettine

C18H21NO5

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30617
Core Entity Id
37215
Source Entity Count
1
Preferred Name
Pretazettine
Name En
Pubchem Id
73360
Smiles Canonical
CN1CC2C3(C1CC(C=C3)OC)C4=CC5=C(C=C4C(O2)O)OCO5
Molecular Formula
C18H21NO5
Molecular Weight
331.3680
Inchikey
KLJOYDMUWKSYBP-YNBLHMCPSA-N
Inchi
InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1
Isomeric Smiles
CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5
Cas Id
Ob Score
Mol Logp
1.3317
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.7840
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Pretazettine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pretazettine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pretazettine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pretazettine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
17322-84-8
Role
alias
Source
HERB_v2
Preferred
No
Name
17322-84-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,4a,5,6,6a-Hexahydro-3-methoxy-5-methyl-8H- (1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-8-ol (stereoisomer)
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,4a,5,6,6a-Hexahydro-3-methoxy-5-methyl-8H- (1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-8-ol (stereoisomer)
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8402
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8402
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518912
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518912
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10938345
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10938345
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094214
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094214
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tazettine, 6a-deoxy-8-hydroxy-, (6abeta,8beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tazettine, 6a-deoxy-8-hydroxy-, (6abeta,8beta)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol17322-84-83,4,4a,5,6,6a-Hexahydro-3-methoxy-5-methyl-8H- (1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-8-ol (stereoisomer)CHEBI:8402CHEMBL518912DTXSID10938345NS00094214Tazettine, 6a-deoxy-8-hydroxy-, (6abeta,8beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040722
Npass
NPC186601
Tcmid
17836
Tcm Id
164724959
Pub Chem
73360
Tcmbank
TCMBANKIN033851
Etcm Ingredient
Pretazettine
Itcmdb Generated
ITX-INGREDIENT-C559EF111793

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1
Mol Wt
331.3680000000001
Smiles
CN1CC2C3(C1CC(C=C3)OC)C4=CC5=C(C=C4C(O2)O)OCO5
Mol Log P
1.331699999999999
In Ch Ikey
KLJOYDMUWKSYBP-YNBLHMCPSA-N
Num Hdonors
1
Drug Likeness
0.784
Num Hacceptors
6
Isomeric Smiles
CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5
Canonical Smiles
CN1CC2C3(C1CC(C=C3)OC)C4=CC5=C(C=C4C(O2)O)OCO5
Herb Alias Names
17322-84-8CHEBI:8402(1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol3,4,4a,5,6,6a-Hexahydro-3-methoxy-5-methyl-8H- (1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-8-ol (stereoisomer)Tazettine, 6a-deoxy-8-hydroxy-, (6abeta,8beta)-(1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo(11.7.0.01,16.02,10.04,8)icosa-2,4(8),9,19-tetraen-11-olCHEMBL518912DTXSID10938345NS00094214
Molecular Weight
331.140
Molecular Weight
331.4 g/mol
Molecular Formula
C18H21NO5
Molecular Formula
C18H21NO5
Molecular Formula
C18H21NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.784