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
- 22136
- Core Entity Id
- 27789
- Source Entity Count
- 1
- Preferred Name
- Inflexarabdonin d
- Name En
- Pubchem Id
- 53324240
- Smiles Canonical
- CC(=O)OC1CC(C2(C3C(CC4CC3(CC(C2C1(C)C)O)C(C4=C)OC(=O)C)O)C)O
- Molecular Formula
- C24H36O7
- Molecular Weight
- 436.5450
- Inchikey
- QMBNGJRSWPEKGO-PUOUPPSASA-N
- Inchi
- InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)17(29)8-18(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)31-13(3)26/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,21-,23-,24-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3(C[C@@H]([C@@H]2C1(C)C)O)[C@@H](C4=C)OC(=O)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9710
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inflexarabdonin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inflexarabdonin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inflexarabdonin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
inflexarabdonin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,3S,4R,6S,8S,9R,10R,11S,13S,15R)-15-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,3S,4R,6S,8S,9R,10R,11S,13S,15R)-15-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
124960-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
124960-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1668469
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1668469
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,3S,4R,6S,8S,9R,10R,11S,13S,15R)-15-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate124960-76-5CHEMBL1668469
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030145
Npass
NPC130840
Tcmid
11042
Pub Chem
53324240
Tcmbank
TCMBANKIN047990
Etcm Ingredient
Inflexarabdonin D
Itcmdb Generated
ITX-INGREDIENT-CCAD74A1C8C7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)17(29)8-18(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)31-13(3)26/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,21-,23-,24-/m1/s1
Mol Wt
436.5450000000002
Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(CC(C2C1(C)C)O)C(C4=C)OC(=O)C)O)C)O
Mol Log P
1.971000000000001
In Ch Ikey
QMBNGJRSWPEKGO-PUOUPPSASA-N
Mol2 Path
/TCM_database/2007_3d_all/11044.mol2
Reference
4067
Num Hdonors
3
Drug Likeness
0.448
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3(C[C@@H]([C@@H]2C1(C)C)O)[C@@H](C4=C)OC(=O)C)O)C)O
Canonical Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(CC(C2C1(C)C)O)C(C4=C)OC(=O)C)O)C)O
Herb Alias Names
((1R,3S,4R,6S,8S,9R,10R,11S,13S,15R)-15-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1R,3S,4R,6S,8S,9R,10R,11S,13S,15R)-15-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL1668469124960-76-5
Molecular Weight
436.250
Molecular Weight
436.5 g/mol
Molecular Formula
C24H36O7
Molecular Formula
C24H36O7
Molecular Formula
C24H36O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.448