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
- 32427
- Core Entity Id
- 39235
- Source Entity Count
- 1
- Preferred Name
- Samarcandin
- Name En
- Pubchem Id
- 71587098
- Smiles Canonical
- CC1(C2CCC(C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C
- Molecular Formula
- C24H32O5
- Molecular Weight
- 400.5150
- Inchikey
- WNANPKYNOALKIV-XARGLDOUSA-N
- Inchi
- InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H](C([C@@H]1CC[C@@]([C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1362
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Samarcandin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Samarcandin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Samarcandin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Samarcandin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Samarcandin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Samarcandin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
阿魏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asafetida Giantfennel Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
28699-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
28699-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 7-(((1S,2R,4AR,6R,8AS)-DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)METHOXY)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 7-(((1S,2R,4AR,6R,8AS)-DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)METHOXY)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,2.BETA.,4A.BETA.,6.BETA.,8A.ALPHA.))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,2.BETA.,4A.BETA.,6.BETA.,8A.ALPHA.))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
67V8EQ6Y2Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
67V8EQ6Y2Q
Role
alias
Source
HERB_v2
Preferred
No
Name
COUMARIN, 7-((DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHYL)METHOXY)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
COUMARIN, 7-((DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHYL)METHOXY)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20182857
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20182857
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27264168
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27264168
Role
alias
Source
HERB_v2
Preferred
No
Name
SAMARKANDIN
Role
alias
Source
HERB_v2
Preferred
No
Name
SAMARKANDIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-67V8EQ6Y2Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-67V8EQ6Y2Q
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿魏A WEIAsafetida Giantfennel Resin28699-16-32H-1-BENZOPYRAN-2-ONE, 7-(((1S,2R,4AR,6R,8AS)-DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)METHOXY)-2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,2.BETA.,4A.BETA.,6.BETA.,8A.ALPHA.))-67V8EQ6Y2QCOUMARIN, 7-((DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHYL)METHOXY)-DTXSID20182857Q27264168SAMARKANDINUNII-67V8EQ6Y2Q
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042934
Tcmid
19209
Sym Map
SMIT26624
Pub Chem
71587098
Tcmbank
TCMBANKIN043729
Etcm Ingredient
Samarcandin
Itcmdb Generated
ITX-INGREDIENT-8D8F9F78EC89ITX-INGREDIENT-E75B2A9DB1B7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m0/s1
Mol Wt
400.5150000000002
Mol Log P
4.136200000000004
Version
v2
In Ch Ikey
WNANPKYNOALKIV-XARGLDOUSA-N
Suppress
0
Tcm Name
阿魏
Tcm Name2
A WEI
Mol2 Path
/TCM_database/2007_3d_all/19224.mol2
Reference
5243
Num Hdonors
2
Tcm Name En
Asafetida Giantfennel Resin
Drug Likeness
0.757
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@H](C([C@@H]1CC[C@@]([C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)(C)C)O
Canonical Smiles
CC1(C2CCC(C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C
Herb Alias Names
UNII-67V8EQ6Y2Q67V8EQ6Y2Q28699-16-3SAMARKANDINDTXSID20182857Q27264168COUMARIN, 7-((DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHYL)METHOXY)-2H-1-BENZOPYRAN-2-ONE, 7-(((1S,2R,4AR,6R,8AS)-DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)METHOXY)-2H-1-BENZOPYRAN-2-ONE, 7-((DECAHYDRO-2,6-DIHYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)METHOXY)-, (1S-(1.ALPHA.,2.BETA.,4A.BETA.,6.BETA.,8A.ALPHA.))-
Molecular Weight
400.220
Molecular Weight
400.5 g/mol
Molecular Formula
C24H32O5
Molecular Formula
C24H32O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.757