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
- 22139
- Core Entity Id
- 27792
- Source Entity Count
- 1
- Preferred Name
- Inflexarabdonin g
- Name En
- Pubchem Id
- 44421637
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC3)C(C(CC4O)OC(=O)C)(C)C)C)C(=O)C2=C
- Molecular Formula
- C24H34O6
- Molecular Weight
- 418.5300
- Inchikey
- BWMMHCUVAKMATG-LRTRCRMZSA-N
- Inchi
- InChI=1S/C24H34O6/c1-12-15-9-16(29-13(2)25)20-23(6)17(7-8-24(20,11-15)21(12)28)22(4,5)19(10-18(23)27)30-14(3)26/h15-20,27H,1,7-11H2,2-6H3/t15-,16+,17-,18+,19+,20+,23+,24-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](CC3)C([C@H](C[C@@H]4O)OC(=O)C)(C)C)C)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 3.2084
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inflexarabdonin G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inflexarabdonin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inflexarabdonin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inflexarabdonin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
内折香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NEI ZHE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Inflexed Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
130756-07-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
130756-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL225488
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL225488
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
内折香茶菜NEI ZHE XIANG CHA CAIInflexed Rabdosia((1R,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate130756-07-9CHEMBL225488
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030148
Npass
NPC38296
Tcmid
11045
Pub Chem
44421637
Tcmbank
TCMBANKIN048350
Etcm Ingredient
Inflexarabdonin G
Itcmdb Generated
ITX-INGREDIENT-DD1B64394D6F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O6/c1-12-15-9-16(29-13(2)25)20-23(6)17(7-8-24(20,11-15)21(12)28)22(4,5)19(10-18(23)27)30-14(3)26/h15-20,27H,1,7-11H2,2-6H3/t15-,16+,17-,18+,19+,20+,23+,24-/m1/s1
Mol Wt
418.5300000000003
Mol Log P
3.208400000000002
In Ch Ikey
BWMMHCUVAKMATG-LRTRCRMZSA-N
Tcm Name
内折香茶菜
Tcm Name2
NEI ZHE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/11047.mol2
Reference
4067
Num Hdonors
1
Tcm Name En
Inflexed Rabdosia
Drug Likeness
0.547
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](CC3)C([C@H](C[C@@H]4O)OC(=O)C)(C)C)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC3)C(C(CC4O)OC(=O)C)(C)C)C)C(=O)C2=C
Herb Alias Names
((1R,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1R,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL225488130756-07-9
Molecular Weight
418.240
Molecular Weight
418.5 g/mol
Molecular Formula
C24H34O6
Molecular Formula
C24H34O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.547