Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31883
- Core Entity Id
- 38629
- Source Entity Count
- 1
- Preferred Name
- Rhodojaponiniii
- Name En
- Pubchem Id
- 101073738
- Smiles Canonical
- CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C
- Molecular Formula
- C20H32O6
- Molecular Weight
- 368.4700
- Inchikey
- VUMZHZYKXUYIHM-QNKDTUKASA-N
- Inchi
- InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14?,15+,17-,18-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1C3O)(C)O)O)O)O
- Cas Id
- 26342-66-5
- Ob Score
- 64.9650
- Mol Logp
- 0.1847
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhodojaponin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhodojaponiniii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhodojaponiniii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhodojaponiniii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rhodojaponinIII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
26342-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
26342-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
26342-66-5
Role
alias
Source
TCMBank
Preferred
No
Name
2beta,3beta-epoxy-grayanotpxane-5beta,6beta,10alpha,14beta,16beta-pentol
Role
alias
Source
TCMBank
Preferred
No
Name
C7FEJ7QWQE
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3763486
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0019452
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0019452
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2152
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2152
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0104180003
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-339-095
Role
alias
Source
TCMBank
Preferred
No
Name
Rhodojaponin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhodojaponin III
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-C7FEJ7QWQE
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100383069
Role
alias
Source
TCMBank
Preferred
No
Name
rhodojaponin iii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Rhodojaponin III26342-66-52beta,3beta-epoxy-grayanotpxane-5beta,6beta,10alpha,14beta,16beta-pentolC7FEJ7QWQECHEMBL3763486CS-0019452HY-N2152LMPR0104180003MolPort-039-339-095UNII-C7FEJ7QWQEZINC100383069
Cross References
Trusted external identifiers retained for this final record.
Cas
26342-66-5
Herb
HBIN042258
Tcmid
18786
Tcmsp
MOL005142
Sym Map
SMIT06943SMIT17465
Pub Chem
101073738
Tcmbank
TCMBANKIN029526
Etcm Ingredient
Rhodojaponin III
Itcmdb Generated
ITX-INGREDIENT-613407CEF480
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14?,15+,17-,18-,19+,20-/m1/s1
Mol Wt
368.47
Cas Id
26342-66-5
Smiles
CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C
Mol Log P
0.1847000000000002
Version
v1,v2
In Ch Ikey
VUMZHZYKXUYIHM-QNKDTUKASA-N
Ob Score
64.96564.96508364.96508335
Suppress
0
Num Hdonors
5
Drug Likeness
0.39
Num Hacceptors
6
Isomeric Smiles
C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1C3O)(C)O)O)O)O
Molecule Weight
368.52
Canonical Smiles
CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C
Herb Alias Names
Rhodojaponin III26342-66-5HY-N2152CS-0019452
Molecular Weight
368.220
Molecular Weight
368.46
Molecular Formula
C20H32O6
Molecular Formula
C20H32O6
Molecular Formula
C20H32O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.777
Quantitative Estimate Of Drug Likeness（Qed）
0.390