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
- 25619
- Core Entity Id
- 31671
- Source Entity Count
- 1
- Preferred Name
- Maoecrystal d
- Name En
- Pubchem Id
- 46883375
- Smiles Canonical
- CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5CO)C(=O)O2)O)C
- Molecular Formula
- C20H28O7
- Molecular Weight
- 380.4370
- Inchikey
- VXUVMWLQDKLAFV-YRJJVJJZSA-N
- Inchi
- InChI=1S/C20H28O7/c1-18(2)4-3-12-20(8-26-16(24)14(18)20)13-11(22)5-9-6-19(13,17(25)27-12)15(23)10(9)7-21/h9-14,16,21-22,24H,3-8H2,1-2H3/t9-,10-,11+,12+,13-,14-,16-,19+,20+/m1/s1
- Isomeric Smiles
- CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4(C(=O)[C@@H]5CO)C(=O)O2)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.2477
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maoecrystal D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maoecrystal D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maoecrystal d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maoecrystal d
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
(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
675603-38-0
Role
alias
Source
HERB_v2
Preferred
No
Name
675603-38-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1079530
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1079530
Role
alias
Source
HERB_v2
Preferred
No
Name
Maoyecrystal D
Role
alias
Source
HERB_v2
Preferred
No
Name
Maoyecrystal D
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 Rabdosia(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione675603-38-0CHEMBL1079530Maoyecrystal D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034445
Npass
NPC193785
Tcmid
13519
Pub Chem
46883375
Tcmbank
TCMBANKIN049804
Etcm Ingredient
Maoecrystal D
Itcmdb Generated
ITX-INGREDIENT-04FFA013A9CB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O7/c1-18(2)4-3-12-20(8-26-16(24)14(18)20)13-11(22)5-9-6-19(13,17(25)27-12)15(23)10(9)7-21/h9-14,16,21-22,24H,3-8H2,1-2H3/t9-,10-,11+,12+,13-,14-,16-,19+,20+/m1/s1
Mol Wt
380.4370000000001
Mol Log P
0.2476999999999995
In Ch Ikey
VXUVMWLQDKLAFV-YRJJVJJZSA-N
Tcm Name
毛萼香茶菜
Tcm Name2
MAO E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13526.mol2
Reference
660, 1521, 4067
Num Hdonors
3
Tcm Name En
Hairysepal Rabdosia
Drug Likeness
0.441
Num Hacceptors
7
Isomeric Smiles
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4(C(=O)[C@@H]5CO)C(=O)O2)O)C
Canonical Smiles
CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5CO)C(=O)O2)O)C
Herb Alias Names
Maoyecrystal D(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dioneCHEMBL1079530675603-38-0
Molecular Weight
380.180
Molecular Formula
C20H28O7
Molecular Formula
C20H28O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.441