ITCMDBv1
IngredientID 17431

Dispegatrine

C40H48N4O4+2

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17431
Core Entity Id
22543
Source Entity Count
1
Preferred Name
Dispegatrine
Name En
Pubchem Id
6438930
Smiles Canonical
CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C(=C(C=C5)O)C6=C(C=CC7=C6C8=C(N7)C9CC1C(C(C8)[N+]9(CC1=CC)C)CO)O)CO)C
Molecular Formula
C40H48N4O4+2
Molecular Weight
648.8480
Inchikey
ZYQNRMXWHKJVLH-FDWQPRGYSA-P
Inchi
InChI=1S/C40H46N4O4/c1-5-19-15-43(3)29-13-23-35-27(41-39(23)31(43)11-21(19)25(29)17-45)7-9-33(47)37(35)38-34(48)10-8-28-36(38)24-14-30-26(18-46)22-12-32(40(24)42-28)44(30,4)16-20(22)6-2/h5-10,21-22,25-26,29-32,41-42,45-46H,11-18H2,1-4H3/p+2/b19-5-,20-6-
Isomeric Smiles
C/C=C/1\C2C(C3[N+](C1)(C(C2)C4=C(C3)C5=C(N4)C=CC(=C5C6=C(C=CC7=C6C8=C(N7)C9[N+]1(C(C8)C(C(C9)/C(=C\C)/C1)CO)C)O)O)C)CO
Cas Id
102488-56-2
Ob Score
8.6628
Mol Logp
5.7288
Num H Donors
6
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.1260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Dispegatrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dispegatrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dispegatrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dispegatrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dispegatrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(15E)-15-ethylidene-8-[(15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(15E)-15-ethylidene-8-[(15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
102488-56-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
102488-56-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9,9'-Bisarpaganium, 10,10',17,17'-tetrahydroxy04,4'-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,9'-Bisarpaganium, 10,10',17,17'-tetrahydroxy04,4'-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q15410956
Role
alias
Source
HERB_v2
Preferred
No
Name
Q15410956
Role
alias
Source
itcmdb_public
Preferred
No
Name
dispegatrine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(15E)-15-ethylidene-8-[(15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol102488-56-29,9'-Bisarpaganium, 10,10',17,17'-tetrahydroxy04,4'-dimethyl-Q15410956

Cross References

Trusted external identifiers retained for this final record.

Cas
102488-56-2
Herb
HBIN024257
Npass
NPC247299
Tcmid
6516
Tcmsp
MOL000620
Sym Map
SMIT03175
Tcm Id
4828
Pub Chem
6438930
Tcmbank
TCMBANKIN022000
Etcm Ingredient
Dispegatrine
Itcmdb Generated
ITX-INGREDIENT-7C1F03233D6D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C40H46N4O4/c1-5-19-15-43(3)29-13-23-35-27(41-39(23)31(43)11-21(19)25(29)17-45)7-9-33(47)37(35)38-34(48)10-8-28-36(38)24-14-30-26(18-46)22-12-32(40(24)42-28)44(30,4)16-20(22)6-2/h5-10,21-22,25-26,29-32,41-42,45-46H,11-18H2,1-4H3/p+2/b19-5-,20-6-
Mol Wt
648.8480000000003
Cas Id
102488-56-2
Smiles
CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C(=C(C=C5)O)C6=C(C=CC7=C6C8=C(N7)C9CC1C(C(C8)[N+]9(CC1=CC)C)CO)O)CO)C
Mol Log P
5.72880000000001
Version
v1,v2
In Ch Ikey
ZYQNRMXWHKJVLH-FDWQPRGYSA-P
Ob Score
8.6627948.6627942588.663
Suppress
0
Num Hdonors
6
Drug Likeness
0.126
Num Hacceptors
4
Isomeric Smiles
C/C=C/1\C2C(C3[N+](C1)(C(C2)C4=C(C3)C5=C(N4)C=CC(=C5C6=C(C=CC7=C6C8=C(N7)C9[N+]1(C(C8)C(C(C9)/C(=C\C)/C1)CO)C)O)O)C)CO
Molecule Weight
663.96
Canonical Smiles
CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C(=C(C=C5)O)C6=C(C=CC7=C6C8=C(N7)C9CC1C(C(C8)[N+]9(CC1=CC)C)CO)O)CO)C
Herb Alias Names
102488-56-29,9'-Bisarpaganium, 10,10',17,17'-tetrahydroxy04,4'-dimethyl-Q15410956(15E)-15-ethylidene-8-[(15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
Molecular Weight
648.370
Molecular Weight
648.8 g/mol
Molecular Formula
C40H48N4O4+2
Molecular Formula
C40H48N4O4+2
Molecular Formula
C40H48N4O4+2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.126