Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19631
- Core Entity Id
- 25003
- Source Entity Count
- 1
- Preferred Name
- Galdosol
- Name En
- Pubchem Id
- 13966127
- Smiles Canonical
- CC(C)C1=C(C(=C2C(=C1)C(=O)C3C4C2(CCCC4(C)C)C(=O)O3)O)O
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- SWVDNEGGBBYXGS-UWVAXJGDSA-N
- Inchi
- InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17+,20+/m1/s1
- Isomeric Smiles
- CC(C)C1=C(C(=C2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4070
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Galdosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Galdosol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Galdosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Galdosol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
要用丹参液
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG DAN SHEN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Sage Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,9S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-8,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-8,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
52591-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
52591-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763850
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763850
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4098794
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4098794
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301346717
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301346717
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385289-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385289-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385289-01_C20H24O5_(6beta)-11,12-Dihydroxy-6,20-epoxyabieta-8(14),9(11),12-triene-7,20-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385289-01_C20H24O5_(6beta)-11,12-Dihydroxy-6,20-epoxyabieta-8(14),9(11),12-triene-7,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4194868
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4194868
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
要用丹参液YAO YONG DAN SHEN YEMedicinal Sage Leaf(1R,9S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-8,15-dione52591-18-1AKOS040763850CHEMBL4098794DTXSID301346717NCGC00385289-01NCGC00385289-01_C20H24O5_(6beta)-11,12-Dihydroxy-6,20-epoxyabieta-8(14),9(11),12-triene-7,20-dioneSCHEMBL4194868
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027020
Npass
NPC223573
Tcmid
8089
Pub Chem
13966127
Tcmbank
TCMBANKIN046592
Etcm Ingredient
Galdosol
Itcmdb Generated
ITX-INGREDIENT-8DA2F2F18CA1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17+,20+/m1/s1
Mol Wt
344.407
Mol Log P
3.407000000000003
In Ch Ikey
SWVDNEGGBBYXGS-UWVAXJGDSA-N
Tcm Name
要用丹参液
Tcm Name2
YAO YONG DAN SHEN YE
Mol2 Path
/TCM_database/2007_3d_all/08090.mol2
Reference
5366
Num Hdonors
2
Tcm Name En
Medicinal Sage Leaf
Drug Likeness
0.602
Num Hacceptors
5
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
Canonical Smiles
CC(C)C1=C(C(=C2C(=C1)C(=O)C3C4C2(CCCC4(C)C)C(=O)O3)O)O
Herb Alias Names
52591-18-1(1R,9S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-8,15-dioneSCHEMBL4194868CHEMBL4098794DTXSID301346717AKOS040763850NCGC00385289-01NCGC00385289-01_C20H24O5_(6beta)-11,12-Dihydroxy-6,20-epoxyabieta-8(14),9(11),12-triene-7,20-dione
Molecular Weight
344.160
Molecular Weight
344.4 g/mol
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.099
Quantitative Estimate Of Drug Likeness（Qed）
0.602