Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37019
- Core Entity Id
- 44350
- Source Entity Count
- 1
- Preferred Name
- Yuanhuadine
- Name En
- Pubchem Id
- 6440572
- Smiles Canonical
- CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
- Molecular Formula
- C32H42O10
- Molecular Weight
- 586.6780
- Inchikey
- NHELFTYSELEEFD-SVAWBNMMSA-N
- Inchi
- InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1
- Isomeric Smiles
- CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
- Cas Id
- 76402-66-9
- Ob Score
- 30.7310
- Mol Logp
- 2.4105
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1210
- Polar Surface Area
- 144.0000
- Molecular Volume
- 403.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yuanhuadine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yuanhuadine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yuanhuadine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yuanhuadine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
yuanhuadine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-((1E,3E)-nona-1,3-dienyl)-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-17-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
76402-66-9
Role
alias
Source
HERB_v2
Preferred
No
Name
76402-66-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50002739
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50002739
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69565
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69565
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1911631
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1911631
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101318552
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101318552
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22366785
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22366785
Role
alias
Source
HERB_v2
Preferred
No
Name
Simplexin, 12-(acetyloxy)-22,23,24,25-tetradehydro-, (12-beta,22E,24E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Simplexin, 12-(acetyloxy)-22,23,24,25-tetradehydro-, (12-beta,22E,24E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-((1E,3E)-nona-1,3-dienyl)-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-17-yl) acetate76402-66-9BDBM50002739CHEBI:69565CHEMBL1911631DTXSID101318552SCHEMBL22366785Simplexin, 12-(acetyloxy)-22,23,24,25-tetradehydro-, (12-beta,22E,24E)-[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
76402-66-9
Herb
HBIN048662HBIN048661
Npass
NPC100017
Tcmid
2291424944
Tcmsp
MOL005586
Sym Map
SMIT00373SMIT18269
Tcm Id
6275
Pub Chem
6440572
Tcmbank
TCMBANKIN042724TCMBANKIN060869
Etcm Ingredient
Yuanhuadine
Itcmdb Generated
ITX-INGREDIENT-A76C8D566DA2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1
Mol Wt
586.6780000000005
Cas Id
76402-66-9
Smiles
CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
37 Flag
37
C Count
32
Mol Log P
2.410500000000001
N Count
0
O Count
10
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
NHELFTYSELEEFD-SVAWBNMMSA-N
Ob Score
30.73130.73123430.73123403
Suppress
0
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/yuanhuadine.mol2
Num Hdonors
3
Num H Donors
3
Drug Likeness
0.121
Num Hacceptors
10
Isomeric Smiles
CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
Molecule Weight
586.74
Num H Acceptors
10
Canonical Smiles
CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
Herb Alias Names
76402-66-9CHEBI:69565[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetateSimplexin, 12-(acetyloxy)-22,23,24,25-tetradehydro-, (12-beta,22E,24E)-((1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-((1E,3E)-nona-1,3-dienyl)-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-17-yl) acetateCHEMBL1911631SCHEMBL22366785DTXSID101318552BDBM50002739
Molecular Weight
586.280
Molecular Volume
403
Molecular Weight
586.67
Molecular Formula
C32H42O10
Molecular Formula
C32H42O10
Molecular Formula
C32H42O10
Num Rotatable Bonds
9
Num Rotatable Bonds
10
Molecular Polar Surface Area
144
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.121