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
- 25618
- Core Entity Id
- 31670
- Source Entity Count
- 1
- Preferred Name
- Maoecrystal c
- Name En
- Pubchem Id
- 14109075
- Smiles Canonical
- CC1(C=CC(=O)C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)C
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- AYICIQWCTWRIFH-QQSVSSDMSA-N
- Inchi
- InChI=1S/C20H26O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14-16,22-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,15-,16+,18-,19+,20-/m1/s1
- Isomeric Smiles
- CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1808
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maoecrystal C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maoecrystal C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maoecrystal c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maoecrystal c
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,2S,5R,7R,8S,9S,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadec-13-en-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5R,7R,8S,9S,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
96865-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
96865-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2088266
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2088266
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛萼香茶菜MAO E XIANG CHA CAIHairysepal Rabdosia(1S,2S,5R,7R,8S,9S,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadec-13-en-15-one(1S,2S,5R,7R,8S,9S,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one96865-67-7CHEMBL2088266
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034444
Npass
NPC218970
Tcmid
13518
Pub Chem
14109075
Tcmbank
TCMBANKIN044075
Etcm Ingredient
Maoecrystal C
Itcmdb Generated
ITX-INGREDIENT-F6D485940FB6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14-16,22-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,15-,16+,18-,19+,20-/m1/s1
Mol Wt
346.4230000000001
Mol Log P
1.1808
In Ch Ikey
AYICIQWCTWRIFH-QQSVSSDMSA-N
Tcm Name
毛萼香茶菜
Tcm Name2
MAO E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13525.mol2
Reference
4067
Num Hdonors
3
Tcm Name En
Hairysepal Rabdosia
Drug Likeness
0.574
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)C
Canonical Smiles
CC1(C=CC(=O)C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)C
Herb Alias Names
(1S,2S,5R,7R,8S,9S,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadec-13-en-15-one(1S,2S,5R,7R,8S,9S,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-oneCHEMBL208826696865-67-7
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.574