Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24237
- Core Entity Id
- 30126
- Source Entity Count
- 1
- Preferred Name
- Lathyrol
- Name En
- Pubchem Id
- 102004529
- Smiles Canonical
- CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- SDBITTRHSROXCY-ZVOALYMASA-N
- Inchi
- InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8-/t12-,13-,14+,15-,16-,17-,20+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(\C2=O)/C)O)O
- Cas Id
- 34420-19-4
- Ob Score
- 50.7620
- Mol Logp
- 2.2329
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lathyrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lathyrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lathyrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lathyrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
lathyrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11,13-Trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11,13-Trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
34420-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
34420-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
34420-19-4
Role
alias
Source
TCMBank
Preferred
No
Name
AS-76774
Role
alias
Source
HERB_v2
Preferred
No
Name
AS-76774
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09125
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6386
Role
alias
Source
TCMBank
Preferred
No
Name
DA-54808
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54808
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lathyrol
Role
alias
Source
TCMBank
Preferred
No
Name
N1486
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100899323
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11,13-Trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one34420-19-4AS-76774C09125CHEBI:6386DA-54808N1486ZINC100899323
Cross References
Trusted external identifiers retained for this final record.
Cas
34420-19-4
Herb
HBIN032710
Tcmid
12538
Tcmsp
MOL005230
Sym Map
SMIT00597
Pub Chem
1020045291187015161381150351461586591547984518619124721223508857152813766443057
Tcmbank
TCMBANKIN036506
Etcm Ingredient
Lathyrol
Itcmdb Generated
ITX-INGREDIENT-10EB78BCBB8C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8-/t12-,13-,14+,15-,16-,17-,20+/m0/s1
Mol Wt
334.456
Cas Id
34420-19-4
Smiles
CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O
Mol Log P
2.232900000000001
Version
v1,v2
In Ch Ikey
SDBITTRHSROXCY-ZVOALYMASA-N
Ob Score
50.76250.76214950.76214905
Suppress
0
Num Hdonors
3
Drug Likeness
0.594
Num Hacceptors
4
Isomeric Smiles
C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(\C2=O)/C)O)O
Molecule Weight
334.5
Canonical Smiles
CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O
Herb Alias Names
34420-19-4(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11,13-Trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-oneAS-76774DA-54808
Molecular Weight
334.210
Molecular Weight
334.45
Molecule Formula
C20H30O4
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.594