Relationship Network
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3836
- Core Entity Id
- 7451
- Source Entity Count
- 1
- Preferred Name
- 3alpha-dihydrocadambine
- Name En
- Pubchem Id
- 162138
- Smiles Canonical
- c1([H])c([H])c([H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])(O[H])[C@]2([H])[C@@]([H])(C(C(=O)OC([H])([H])[H])=C([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]( [H])(C([H])([H])O[H])O3)C4([H])[H])[C@@]45[H])c5n6[H])c6c1[H]
- Molecular Formula
- C27H34N2O10
- Molecular Weight
- 546.5730
- Inchikey
- HNZGKRAKJFZQAY-SBAWYOAKSA-N
- Inchi
- InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)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(CCN3C[C@H]2O)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
- 4
- Drug Likeness
- 0.2680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3Alpha-Dihydrocadambine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3alpha-Dihydrocadambine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha-Dihydrocadambine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3alpha-dihydrocadambine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3alpha-dihydrocadambine
Role
preferred
Source
HERB_v2
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
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Dihydrocadambine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-alpha-Dihydrocadambine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-alpha-Dihydrocadambine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-dihydro-cadambine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3|A-Dihydrocadambine
Role
alias
Source
itcmdb_public
Preferred
No
Name
54483-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
54483-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-Dihydrocadambine
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Homooxayohimban-16-carboxylic acid, 16,17-didehydro-19-(beta-D-glucopyranosyloxy)-21-hydroxy-, methyl ester, (19-alpha,20-alpha,21-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Homooxayohimban-16-carboxylic acid, 16,17-didehydro-19-(beta-D-glucopyranosyloxy)-21-hydroxy-, methyl ester, (19-alpha,20-alpha,21-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-(((2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-18-oxa-3,13-diazapentacyclo(11.9.0.0,.0,.0,)docosa-2(10),4,6,8,19-pentaene-20-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-(((2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-18-oxa-3,13-diazapentacyclo(11.9.0.0,.0,.0,)docosa-2(10),4,6,8,19-pentaene-20-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3Α-Dihydrocadambine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3α-Dihydrocadambine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
华钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
钩藤GOU TENGSharpleaf Gambirplant33-Dihydrocadambine3-alpha-Dihydrocadambine3-dihydro-cadambine3|A-Dihydrocadambine54483-84-0A-DihydrocadambineD-Homooxayohimban-16-carboxylic acid, 16,17-didehydro-19-(beta-D-glucopyranosyloxy)-21-hydroxy-, methyl ester, (19-alpha,20-alpha,21-beta)-Methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-(((2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-18-oxa-3,13-diazapentacyclo(11.9.0.0,.0,.0,)docosa-2(10),4,6,8,19-pentaene-20-carboxylic acidmethyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate3Α-Dihydrocadambine华钩藤HUA GOU TENGChinese Gambirplant
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007940
Npass
NPC649
Tcmid
235135549
Sym Map
SMIT15059SMIT18381
Tcm Id
8185
Pub Chem
162138
Tcmbank
TCMBANKIN018189TCMBANKIN041030
Etcm Ingredient
3alpha-Dihydrocadambine3α-Dihydrocadambine
Itcmdb Generated
ITX-INGREDIENT-3A8F50C8B8F3ITX-INGREDIENT-9F5091323813ITX-INGREDIENT-546A96A99FDF
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(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)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([H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])(O[H])[C@]2([H])[C@@]([H])(C(C(=O)OC([H])([H])[H])=C([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@](
[H])(C([H])([H])O[H])O3)C4([H])[H])[C@@]45[H])c5n6[H])c6c1[H]
Mol Log P
-0.7061999999999984
Version
v1
In Ch Ikey
HNZGKRAKJFZQAY-SBAWYOAKSA-N
Suppress
0
Tcm Name
钩藤
Tcm Name2
GOU TENG
Mol2 Path
/TCM_database/2003_3d_all/2308.mol2
Reference
2, 902, 961
Num Hdonors
6
Tcm Name En
Sharpleaf Gambirplant
Drug Likeness
0.268
Num Hacceptors
11
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C[C@H]2O)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(CCN3CC2O)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
3-Dihydrocadambine54483-84-03-dihydro-cadambine3|A-Dihydrocadambine3-alpha-Dihydrocadambinemethyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylateD-Homooxayohimban-16-carboxylic acid, 16,17-didehydro-19-(beta-D-glucopyranosyloxy)-21-hydroxy-, methyl ester, (19-alpha,20-alpha,21-beta)-Methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-(((2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-18-oxa-3,13-diazapentacyclo(11.9.0.0,.0,.0,)docosa-2(10),4,6,8,19-pentaene-20-carboxylic acidmethyl (1S,15S,16S,17S,21S)-15-hydroxy-17-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-18-oxa-3,13-diazapentacyclo(11.9.0.02,10.04,9.016,21)docosa-2(10),4,6,8,19-pentaene-20-carboxylate
Molecular Weight
546.220
Molecular Weight
546.6 g/mol
Molecule Formula
C27H34N2O10
Molecular Formula
C27H34N2O10
Molecular Formula
C27H34N2O10
Molecular Formula
C27H34N2O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.268