ITCMDBv1
IngredientID 4152

3-beta-isodihydrocadambine

C27H34N2O10

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4152
Core Entity Id
7801
Source Entity Count
1
Preferred Name
3-beta-isodihydrocadambine
Name En
Pubchem Id
188431
Smiles Canonical
c1([H])c([H])c(c(C([H])([H])C([H])([H])N([C@@]([H])(C([H])([H])O[H])[C@@]([H])([C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)OC([H])=C3C(=O)OC([H])( [H])[H])[C@]3([H])C4([H])[H])[C@]45[H])c5n6[H])c6c([H])c1[H]
Molecular Formula
C27H34N2O10
Molecular Weight
546.5730
Inchikey
FCECVXQMCZMWDG-QLIJHQAKSA-N
Inchi
InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18+,19-,20+,22-,23+,24-,26+,27+/m1/s1
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]3C4=C(CCN3[C@H]2CO)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.7062
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.2620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-Beta-Isodihydrocadambine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-beta-isodihydrocadambine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-beta-isodihydrocadambine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-Isodihydrocadambine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-Isodihydrocadambine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sharpleaf Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3??-Isodihydrocadambine
Role
alias
Source
HERB_v2
Preferred
No
Name
3??-Isodihydrocadambine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Isodihydrocadambine
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Isodihydrocadambine
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763167
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763167
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4566667
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4566667
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20977548
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20977548
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 19-(hexopyranosyloxy)-21-(hydroxymethyl)-16,17-didehydro-18-oxayohimban-16-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 19-(hexopyranosyloxy)-21-(hydroxymethyl)-16,17-didehydro-18-oxayohimban-16-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17088392
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17088392
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-isodihydrocadambine
Role
alias
Source
TCMBank
Preferred
No
Name
3β-isodihydrocadambine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3beta-Isodihydrocadambine钩藤GOU TENGSharpleaf Gambirplant3??-IsodihydrocadambineAKOS040763167CHEMBL4566667DTXSID20977548Methyl 19-(hexopyranosyloxy)-21-(hydroxymethyl)-16,17-didehydro-18-oxayohimban-16-carboxylateSCHEMBL17088392methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate3β-isodihydrocadambine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008273
Npass
NPC54591
Tcmid
113742346131346
Sym Map
SMIT16026SMIT18369
Tcm Id
8174
Pub Chem
188431
Tcmbank
TCMBANKIN013888TCMBANKIN030090
Etcm Ingredient
3beta-Isodihydrocadambine
Itcmdb Generated
ITX-INGREDIENT-1E67A9B0A5BFITX-INGREDIENT-A64DA88836CA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18+,19-,20+,22-,23+,24-,26+,27+/m1/s1
Mol Wt
546.5730000000003
Smiles
c1([H])c([H])c(c(C([H])([H])C([H])([H])N([C@@]([H])(C([H])([H])O[H])[C@@]([H])([C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)OC([H])=C3C(=O)OC([H])( [H])[H])[C@]3([H])C4([H])[H])[C@]45[H])c5n6[H])c6c([H])c1[H]
Mol Log P
-0.7061999999999984
Version
v1,v2
In Ch Ikey
FCECVXQMCZMWDG-QLIJHQAKSA-N
Suppress
0
Tcm Name
钩藤
Tcm Name2
GOU TENG
Mol2 Path
/TCM_database/2003_3d_all/4398.mol2
Reference
2
Num Hdonors
6
Tcm Name En
Sharpleaf Gambirplant
Drug Likeness
0.262
Num Hacceptors
11
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]3C4=C(CCN3[C@H]2CO)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
COC(=O)C1=COC(C2C1CC3C4=C(CCN3C2CO)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
3beta-Isodihydrocadambinemethyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylatemethyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4,6,8,18-pentaene-19-carboxylate3??-IsodihydrocadambineCHEMBL4566667SCHEMBL17088392DTXSID20977548AKOS040763167Methyl 19-(hexopyranosyloxy)-21-(hydroxymethyl)-16,17-didehydro-18-oxayohimban-16-carboxylate
Molecular Weight
546.220
Molecular Weight
546.6 g/mol
Molecular Formula
C27H34N2O10
Molecular Formula
C27H34N2O10
Molecular Formula
C27H34N2O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.262