ITCMDBv1
IngredientID 14175

Chasmanine

C25H41NO6

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14175
Core Entity Id
18923
Source Entity Count
1
Preferred Name
Chasmanine
Name En
Pubchem Id
139035022
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC
Molecular Formula
C25H41NO6
Molecular Weight
451.6040
Inchikey
DBODJJZRZFZBBD-UHFFFAOYSA-N
Inchi
InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3
Isomeric Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC
Cas Id
5066-78-4
Ob Score
15.7678
Mol Logp
1.1561
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.6270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chasmanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chasmanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chasmanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chasmanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chasmanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-ETHYL-6,16,18-TRIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECANE-4,8-DIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
11-ETHYL-6,16,18-TRIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECANE-4,8-DIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5066-78-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5066-78-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1-alpha,6-alpha,14-alpha,16-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1-alpha,6-alpha,14-alpha,16-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chasmanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chasmanin
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51823
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51823
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80964898
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80964898
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00067888
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00067888
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

11-ETHYL-6,16,18-TRIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECANE-4,8-DIOL11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diol5066-78-4Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1-alpha,6-alpha,14-alpha,16-beta)-ChasmaninDA-51823DTXSID80964898NS00067888

Cross References

Trusted external identifiers retained for this final record.

Cas
5066-78-4
Herb
HBIN020235
Tcmid
3483
Tcmsp
MOL002412
Sym Map
SMIT04657
Tcm Id
5796
Pub Chem
1390350221461590301652832005581257412952
Tcmbank
TCMBANKIN017677
Etcm Ingredient
Chasmanine
Itcmdb Generated
ITX-INGREDIENT-C7E538268DAA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3
Mol Wt
451.6040000000003
Cas Id
5066-78-4
Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC
Mol Log P
1.156100000000001
Version
v1,v2
In Ch Ikey
DBODJJZRZFZBBD-UHFFFAOYSA-N
Ob Score
15.7677599715.7677615.768
Suppress
0
Num Hdonors
2
Drug Likeness
0.627
Num Hacceptors
7
Isomeric Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC
Molecule Weight
451.67
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC
Herb Alias Names
5066-78-4Chasmanin11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diolAconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1-alpha,6-alpha,14-alpha,16-beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diolDTXSID80964898DA-51823NS0006788811-ETHYL-6,16,18-TRIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECANE-4,8-DIOL
Molecular Weight
451.290
Molecular Weight
451.6
Molecular Formula
C25H41NO6
Molecular Formula
C25H41NO6
Molecular Formula
C25H41NO6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.627