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
- 31523
- Core Entity Id
- 38226
- Source Entity Count
- 1
- Preferred Name
- Rabdoinflexin b
- Name En
- Pubchem Id
- 14466855
- Smiles Canonical
- CC1(CCC(C2(C1CC(C34C2C(CC(C3O)C(=C)C4=O)O)O)C)O)C
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- CUJHFFISDMEILV-PIBILOFFSA-N
- Inchi
- InChI=1S/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1
- Isomeric Smiles
- C[C@@]12[C@H](CCC([C@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0376
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoinflexin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdoinflexin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdoinflexin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rabdoinflexin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL550840
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL550840
Role
alias
Source
itcmdb_public
Preferred
No
Name
CUJHFFISDMEILV-PIBILOFFSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CUJHFFISDMEILV-PIBILOFFSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL550840CUJHFFISDMEILV-PIBILOFFSA-InChI=1/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041833
Npass
NPC138245
Tcmid
18450
Pub Chem
14466855
Tcmbank
TCMBANKIN045220
Etcm Ingredient
Rabdoinflexin B
Itcmdb Generated
ITX-INGREDIENT-448350ED3B0E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1
Mol Wt
350.455
Smiles
CC1(CCC(C2(C1CC(C34C2C(CC(C3O)C(=C)C4=O)O)O)C)O)C
Mol Log P
1.0376
In Ch Ikey
CUJHFFISDMEILV-PIBILOFFSA-N
Mol2 Path
/TCM_database/2007_3d_all/18465.mol2
Reference
4067
Num Hdonors
4
Drug Likeness
0.489
Num Hacceptors
5
Isomeric Smiles
C[C@@]12[C@H](CCC([C@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O
Canonical Smiles
CC1(CCC(C2(C1CC(C34C2C(CC(C3O)C(=C)C4=O)O)O)C)O)C
Herb Alias Names
CHEMBL550840CUJHFFISDMEILV-PIBILOFFSA-InChI=1/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1
Molecular Weight
350.210
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.979
Quantitative Estimate Of Drug Likeness（Qed）
0.489