ITCMDBv1
IngredientID 33857

Staphidine

C42H58N2O

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33857
Core Entity Id
40830
Source Entity Count
1
Preferred Name
Staphidine
Name En
Pubchem Id
139031222
Smiles Canonical
CC12CCCC34C1CCC56C3CC(CC5C4N(C2)C)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C
Molecular Formula
C42H58N2O
Molecular Weight
606.9390
Inchikey
MIQIFBIWUBAPTB-UHFFFAOYSA-N
Inchi
InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3
Isomeric Smiles
CC12CCCC34C1CCC56C3CC(CC5C4N(C2)C)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C
Cas Id
Ob Score
Mol Logp
7.8655
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.2790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Staphidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Staphidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Staphidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
staphidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,1'R,5R,5'R,9R,11'R,14R,14'S,16S,17'R,18'R,19S,21R)-5,5',7,7'-Tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,1'R,5R,5'R,9R,11'R,14R,14'S,16S,17'R,18'R,19S,21R)-5,5',7,7'-Tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]
Role
alias
Source
itcmdb_public
Preferred
No
Name
59588-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
59588-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 295658
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 295658
Role
alias
Source
itcmdb_public
Preferred
No
Name
Staphimine, 19,21-dihydro-21-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Staphimine, 19,21-dihydro-21-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Staphimine,21-dihydro-21-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Staphimine,21-dihydro-21-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
tetramethyl-[?],[?]-spirobi[[?]]
Role
alias
Source
HERB_v2
Preferred
No
Name
tetramethyl-[?],[?]-spirobi[[?]]
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,1'R,5R,5'R,9R,11'R,14R,14'S,16S,17'R,18'R,19S,21R)-5,5',7,7'-Tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]59588-15-7NSC 295658Staphimine, 19,21-dihydro-21-methyl-Staphimine,21-dihydro-21-methyl-tetramethyl-[?],[?]-spirobi[[?]]

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044708
Tcmid
20246
Pub Chem
139031222431675
Tcmbank
TCMBANKIN001272
Etcm Ingredient
Staphidine
Itcmdb Generated
ITX-INGREDIENT-27046577E264

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3
Mol Wt
606.9390000000002
Smiles
CC12CCCC34C1CCC56C3CC(CC5C4N(C2)C)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C
Mol Log P
7.86550000000001
In Ch Ikey
MIQIFBIWUBAPTB-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.279
Num Hacceptors
3
Isomeric Smiles
CC12CCCC34C1CCC56C3CC(CC5C4N(C2)C)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C
Canonical Smiles
CC12CCCC34C1CCC56C3CC(CC5C4N(C2)C)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C
Herb Alias Names
Staphimine, 19,21-dihydro-21-methyl-59588-15-7NSC 295658NSC295658Staphimine,21-dihydro-21-methyl-tetramethyl-[?],[?]-spirobi[[?]]NSC-295658(1R,1'R,5R,5'R,9R,11'R,14R,14'S,16S,17'R,18'R,19S,21R)-5,5',7,7'-Tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]
Molecular Weight
606.450
Molecular Weight
606.9 g/mol
Molecular Formula
C42H58N2O
Molecular Formula
C42H58N2O
Molecular Formula
C42H58N2O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.279