Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25616
- Core Entity Id
- 31668
- Source Entity Count
- 1
- Preferred Name
- Maoecrystal a
- Name En
- Pubchem Id
- 137705711
- Smiles Canonical
- CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- DCULYKVTBAXAER-XETVFITMSA-N
- Inchi
- InChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12-,13-,15-,16+,17-,19-,21-,22-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8346
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maoecrystal A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maoecrystal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maoecrystal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛萼香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO E XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairysepal Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
96850-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
96850-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34506
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34506
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514733
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514733
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465509
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465509
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2017
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2017
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02259438
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02259438
Role
alias
Source
itcmdb_public
Preferred
No
Name
MaoecrystalA
Role
alias
Source
itcmdb_public
Preferred
No
Name
MaoecrystalA
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5R,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5R,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛萼香茶菜MAO E XIANG CHA CAIHairysepal Rabdosia96850-30-5AC-34506AKOS037514733CHEMBL465509HY-N2017MFCD02259438MaoecrystalA[(1S,2S,5R,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034442
Tcmid
13516
Pub Chem
13770571120056131
Tcmbank
TCMBANKIN039143
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12-,13-,15-,16+,17-,19-,21-,22-/m1/s1
Mol Wt
388.4600000000002
Mol Log P
1.8346
In Ch Ikey
DCULYKVTBAXAER-XETVFITMSA-N
Tcm Name
毛萼香茶菜
Tcm Name2
MAO E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13523.mol2
Reference
4067, 4668
Num Hdonors
1
Tcm Name En
Hairysepal Rabdosia
Drug Likeness
0.545
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O
Canonical Smiles
CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O
Herb Alias Names
96850-30-5MaoecrystalA[(1S,2S,5R,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate((1S,2S,5R,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecan-7-yl) acetateCHEMBL465509HY-N2017MFCD02259438AKOS037514733AC-34506
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Num Rotatable Bonds
1