Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20119
- Core Entity Id
- 25541
- Source Entity Count
- 1
- Preferred Name
- Gibberellin a5
- Name En
- Pubchem Id
- 12310158
- Smiles Canonical
- CC12C=CCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.3800
- Inchikey
- ZOWHLBOPCIHIHW-LUGKBOQRSA-N
- Inchi
- InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16?,17+,18+,19-/m1/s1
- Isomeric Smiles
- CC12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O
- Cas Id
- 561-56-8
- Ob Score
- 20.5116
- Mol Logp
- 2.0563
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gibberellin A5
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gibberellin A5
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gibberellin a5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gibberellin a5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gibberellin A5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,5S,8S,9S,10R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5S,8S,9S,10R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
561-56-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
561-56-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53554
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53554
Role
alias
Source
itcmdb_public
Preferred
No
Name
G90957
Role
alias
Source
itcmdb_public
Preferred
No
Name
G90957
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibberellin A5
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibberellin A5
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0104170028
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0104170028
Role
alias
Source
itcmdb_public
Preferred
No
Name
gibberellin a5
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,5S,8S,9S,10R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid561-56-8DA-53554G90957LMPR0104170028
Cross References
Trusted external identifiers retained for this final record.
Cas
561-56-8
Herb
HBIN027634
Npass
NPC65326
Tcmid
8372
Tcmsp
MOL005237
Sym Map
SMIT07022SMIT15536
Pub Chem
123101584434645281988
Tcmbank
TCMBANKIN001761
Etcm Ingredient
Gibberellin A5
Itcmdb Generated
ITX-INGREDIENT-1D5DF2734246
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16?,17+,18+,19-/m1/s1
Mol Wt
330.38
Cas Id
561-56-8
Smiles
CC12C=CCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O
Mol Log P
2.0563
Version
v1,v2
In Ch Ikey
ZOWHLBOPCIHIHW-LUGKBOQRSA-N
Ob Score
20.5116217920.51162220.512
Suppress
1
Num Hdonors
2
Drug Likeness
0.568
Num Hacceptors
4
Isomeric Smiles
CC12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O
Molecule Weight
330.41
Canonical Smiles
CC12C=CCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O
Herb Alias Names
Gibberellin A5561-56-8(1R,2R,5S,8S,9S,10R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acidLMPR0104170028DA-53554G90957
Molecular Weight
330.150
Molecular Weight
330.38
Molecule Formula
C19H22O5
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
1
Link Ingredient Id
7022.0
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.568