ITCMDBv1
IngredientID 17113

Dihydrocorynantheine

C22H28N2O3

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Herb: 12Ingredient: 1Target: 13Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17113
Core Entity Id
22192
Source Entity Count
1
Preferred Name
Dihydrocorynantheine
Name En
Pubchem Id
101287817
Smiles Canonical
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
Molecular Formula
C22H28N2O3
Molecular Weight
368.4770
Inchikey
NMLUOJBSAYAYEM-XPOGPMDLSA-N
Inchi
InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20-/m0/s1
Isomeric Smiles
CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34
Cas Id
50439-68-4
Ob Score
14.3350
Mol Logp
3.8165
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.5060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Dihydrocorynantheine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrocorynantheine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrocorynantheine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrocorynantheine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydrocorynantheine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
( inverted exclamation markA)-Dihydrocorynantheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
( inverted exclamation markA)-Dihydrocorynantheine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-dihydrocorynantheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-dihydrocorynantheine
Role
alias
Source
HERB_v2
Preferred
No
Name
17,18-Seco-3beta,20alpha-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
18,19-Dihydrocorynantheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
18,19-Dihydrocorynantheine
Role
alias
Source
HERB_v2
Preferred
No
Name
2CB4G689XT
Role
alias
Source
TCMBank
Preferred
No
Name
3-Isocorynantheidine
Role
alias
Source
TCMBank
Preferred
No
Name
3O2FX8N0QQ
Role
alias
Source
HERB_v2
Preferred
No
Name
3O2FX8N0QQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
4684-43-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4684-43-9
Role
alias
Source
HERB_v2
Preferred
No
Name
50439-68-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
50439-68-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7729-22-8
Role
alias
Source
TCMBank
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3beta,16E,20beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Corynantheine, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Corynantheine, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (2S-(2alpha(E),3alpha,12balpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3S,12bR)-
Role
alias
Source
TCMBank
Preferred
No
Name
Isocorynantheidine
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-2CB4G689XT
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3O2FX8N0QQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3O2FX8N0QQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrocorynantheine
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

( inverted exclamation markA)-Dihydrocorynantheine(+)-dihydrocorynantheine17,18-Seco-3beta,20alpha-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (E)-18,19-Dihydrocorynantheine2CB4G689XT3-Isocorynantheidine3O2FX8N0QQ4684-43-950439-68-47729-22-8Corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3beta,16E,20beta)-Corynantheine, dihydro-Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (2S-(2alpha(E),3alpha,12balpha))-Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3S,12bR)-IsocorynantheidineUNII-2CB4G689XTUNII-3O2FX8N0QQmethyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
50439-68-4
Herb
HBIN023850
Npass
NPC255696
Tcmid
238295568
Tcmsp
MOL008466
Sym Map
SMIT00381SMIT02469
Tcm Id
4900
Pub Chem
10128781710948612303933653166995351579
Tcmbank
TCMBANKIN020231
Etcm Ingredient
Dihydrocorynantheine
Itcmdb Generated
ITX-INGREDIENT-1AC6ADA6B2BC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20-/m0/s1
Mol Wt
368.4770000000001
Cas Id
50439-68-4
Smiles
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
Mol Log P
3.816500000000003
Version
v1,v2
In Ch Ikey
NMLUOJBSAYAYEM-XPOGPMDLSA-N
Ob Score
14.33514.33507614.33507601
Suppress
1
Num Hdonors
1
Drug Likeness
0.506
Num Hacceptors
4
Isomeric Smiles
CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34
Molecule Weight
382.55
Canonical Smiles
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
Herb Alias Names
50439-68-418,19-DihydrocorynantheineCorynantheine, dihydro-3O2FX8N0QQmethyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate( inverted exclamation markA)-Dihydrocorynantheine4684-43-9(+)-dihydrocorynantheineUNII-3O2FX8N0QQ
Molecular Weight
368.210
Molecular Weight
368.47
Molecule Formula
C22H28N2O3
Molecular Formula
C22H28N2O3
Molecular Formula
C22H28N2O3
Molecular Formula
C22H28N2O3
Num Rotatable Bonds
4
Link Ingredient Id
381.0
Fda Maximum Daily Dose (Fdamdd)
0.992
Quantitative Estimate Of Drug Likeness（Qed）
0.506