Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25617
- Core Entity Id
- 31669
- Source Entity Count
- 1
- Preferred Name
- Maoecrystal b
- Name En
- Pubchem Id
- 138113926
- Smiles Canonical
- CC(=O)OC1C(=C)C2CCC3C1(C2)C4(C(C5C3(CO4)C(=O)C=CC5(C)C)O)O
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- KNRAGAKNFNKKQF-AFBXHKAHSA-N
- Inchi
- InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)18(11)28-12(2)23)17(25)16(20)19(3,4)8-7-15(20)24/h7-8,13-14,16-18,25-26H,1,5-6,9-10H2,2-4H3/t13-,14-,16+,17+,18-,20+,21-,22-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@H]3[C@@]1(C2)[C@]4([C@H]([C@@H]5[C@]3(CO4)C(=O)C=CC5(C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7516
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maoecrystal B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maoecrystal B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maoecrystal b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maoecrystal b
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
96850-29-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
96850-29-2
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,5R,7R,8R,9S,10S,11S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,5R,7R,8R,9S,10S,11S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-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 Rabdosia96850-29-2[(1R,2R,5R,7R,8R,9S,10S,11S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034443
Tcmid
13517
Pub Chem
13811392691884875
Tcmbank
TCMBANKIN041761
Etcm Ingredient
Maoecrystal B
Itcmdb Generated
ITX-INGREDIENT-4D44F7EF3E2D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)18(11)28-12(2)23)17(25)16(20)19(3,4)8-7-15(20)24/h7-8,13-14,16-18,25-26H,1,5-6,9-10H2,2-4H3/t13-,14-,16+,17+,18-,20+,21-,22-/m1/s1
Mol Wt
388.4600000000001
Mol Log P
1.7516
In Ch Ikey
KNRAGAKNFNKKQF-AFBXHKAHSA-N
Tcm Name
毛萼香茶菜
Tcm Name2
MAO E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13524.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Hairysepal Rabdosia
Drug Likeness
0.525
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@H]3[C@@]1(C2)[C@]4([C@H]([C@@H]5[C@]3(CO4)C(=O)C=CC5(C)C)O)O
Canonical Smiles
CC(=O)OC1C(=C)C2CCC3C1(C2)C4(C(C5C3(CO4)C(=O)C=CC5(C)C)O)O
Herb Alias Names
96850-29-2[(1R,2R,5R,7R,8R,9S,10S,11S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
Molecular Weight
388.190
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.525