Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12928
- Core Entity Id
- 17539
- Source Entity Count
- 1
- Preferred Name
- Morindacin
- Name En
- Pubchem Id
- 11492213
- Smiles Canonical
- C1=C(C(C2C1OC(=O)C2CO)CO)CO
- Molecular Formula
- C10H14O5
- Molecular Weight
- 214.2170
- Inchikey
- MOUZVDVFZGJOOS-XGEHTFHBSA-N
- Inchi
- InChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7+,8+,9+/m1/s1
- Isomeric Smiles
- C1=C([C@H]([C@@H]2[C@H]1OC(=O)[C@H]2CO)CO)CO
- Cas Id
- Ob Score
- 14.7720
- Mol Logp
- -1.3227
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Borreriagenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Morindacin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Borreriagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Borreriagenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Borreriagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morindacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morindacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morindacin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
borreriagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
borreriagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
morindacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
morindacin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R,3AS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3AS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aS,4S,6aR)-3,3a,4,6a-Tetrahydro-3,4,5-tris(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aS,4S,6aR)-3,3a,4,6a-Tetrahydro-3,4,5-tris(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
249916-07-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
249916-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761427
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761427
Role
alias
Source
HERB_v2
Preferred
No
Name
Borreriagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509602
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509602
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9655
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9655
Role
alias
Source
HERB_v2
Preferred
No
Name
Morindacin
Role
alias
Source
HERB_v2
Preferred
No
Name
Morindacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
borreriagenin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Borreriagenin(3R,3AS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-one(3R,3aS,4S,6aR)-3,3a,4,6a-Tetrahydro-3,4,5-tris(hydroxymethyl)-2H-cyclopenta[b]furan-2-one(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one249916-07-2AKOS040761427CHEMBL509602FS-9655
Cross References
Trusted external identifiers retained for this final record.
Cas
249916-07-2
Herb
HBIN018759HBIN035749
Npass
NPC176627NPC212363
Tcmid
1496433085
Tcmsp
MOL009555
Sym Map
SMIT10672SMIT22676
Pub Chem
114922134458398075051830
Tcmbank
TCMBANKIN028722TCMBANKIN041739
Etcm Ingredient
borreriageninmorindacin
Itcmdb Generated
ITX-INGREDIENT-127C61DD7F51ITX-INGREDIENT-3300DB499DF4ITX-INGREDIENT-5255B97CEDC0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7+,8+,9+/m1/s1
Mol Wt
214.217
Smiles
C1=C(C(C2C1OC(=O)C2CO)CO)COC1C2C(C(C=C2CO)O)C(C(=O)O1)CO
Mol Log P
-1.3227
Version
v1,v2v2
In Ch Ikey
MOUZVDVFZGJOOS-XGEHTFHBSA-N
Ob Score
14.77214.7720238414.772024
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/14972.mol2
Reference
4542
Num Hdonors
3
Drug Likeness
0.4
Num Hacceptors
5
Isomeric Smiles
C1=C([C@H]([C@@H]2[C@H]1OC(=O)[C@H]2CO)CO)CO
Molecule Weight
214.24
Canonical Smiles
C1=C(C(C2C1OC(=O)C2CO)CO)CO
Herb Alias Names
249916-07-2Morindacin(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one(3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta(b)furan-2-oneCHEMBL509602(3R,3aS,4S,6aR)-3,3a,4,6a-Tetrahydro-3,4,5-tris(hydroxymethyl)-2H-cyclopenta[b]furan-2-oneAKOS040761427FS-9655(3R,3AS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
Molecular Weight
214.080
Molecular Weight
214.21 g/mol214.22
Molecular Formula
C10H14O5
Molecular Formula
C10H14O5
Molecular Formula
C10H14O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.0100.030
Quantitative Estimate Of Drug Likeness（Qed）
0.400