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
- 22140
- Core Entity Id
- 27793
- Source Entity Count
- 1
- Preferred Name
- Inflexarabdonin h
- Name En
- Pubchem Id
- 5088563
- Smiles Canonical
- CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)OC(=O)C
- Molecular Formula
- C24H32O7
- Molecular Weight
- 432.5130
- Inchikey
- YVMIOJMVICZZJA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H32O7/c1-11-14-7-15(27)20-23(6)18(31-13(3)26)8-17(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)29/h14-15,17-20,27H,1,7-10H2,2-6H3
- Isomeric Smiles
- CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3874
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inflexarabdonin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inflexarabdonin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inflexarabdonin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inflexarabdonin h
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
Aliases
Additional names normalized into the restored final schema.
内折香茶菜NEI ZHE XIANG CHA CAIInflexed Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030149
Tcmid
11046
Pub Chem
5088563
Tcmbank
TCMBANKIN021399TCMBANKIN059004
Etcm Ingredient
Inflexarabdonin H
Itcmdb Generated
ITX-INGREDIENT-D092D21DFBA2ITX-INGREDIENT-E9496AE3016B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O7/c1-11-14-7-15(27)20-23(6)18(31-13(3)26)8-17(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)29/h14-15,17-20,27H,1,7-10H2,2-6H3
Mol Wt
432.5130000000003
Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)OC(=O)C
Mol Log P
2.3874
In Ch Ikey
YVMIOJMVICZZJA-UHFFFAOYSA-N
Tcm Name
内折香茶菜
Tcm Name2
NEI ZHE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/11048.mol2
Reference
4067
Num Hdonors
1
Tcm Name En
Inflexed Rabdosia
Drug Likeness
0.527
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)OC(=O)C
Molecular Weight
432.210
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.484
Quantitative Estimate Of Drug Likeness（Qed）
0.527