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
- 22216
- Core Entity Id
- 27877
- Source Entity Count
- 1
- Preferred Name
- Inumakilactone d
- Name En
- Pubchem Id
- 91748791
- Smiles Canonical
- CC(C)C1C2=CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
- Molecular Formula
- C19H22O6
- Molecular Weight
- 346.3790
- Inchikey
- KDORDIOOUCRJPK-SCACORCISA-N
- Inchi
- InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13?,14-,15+,16?,18-,19-/m0/s1
- Isomeric Smiles
- CC(C)[C@H]1C2=C[C@H]3[C@@H]4[C@@]([C@@H](C5C([C@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1303
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inumakilactone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inumakilactone D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inumakilactone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inumakilactone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
罗汉松实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO HAN SONG SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longleaf Podocarpus Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Cis, cis, cis)-9,12,15- octadecadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
.gamma.-Ponalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
.gamma.-Ponalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
10,13-Methyl octadecadienoate
Role
alias
Source
TCMBank
Preferred
No
Name
33722-77-9
Role
alias
Source
TCMBank
Preferred
No
Name
9, 12, 15-- octadecadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9C7T
Role
alias
Source
TCMBank
Preferred
No
Name
C09174
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8330
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90331734
Role
alias
Source
TCMBank
Preferred
No
Name
KDORDIOOUCRJPK-SCACORCISA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
KDORDIOOUCRJPK-SCACORCISA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Ponalactone A
Role
alias
Source
TCMBank
Preferred
No
Name
inumakilactone d
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
罗汉松实LUO HAN SONG SHILongleaf Podocarpus Seed(Cis, cis, cis)-9,12,15- octadecadienoic acid.gamma.-Ponalactone10,13-Methyl octadecadienoate33722-77-99, 12, 15-- octadecadienoic acidAC1L9C7TC09174CHEBI:8330DTXSID90331734KDORDIOOUCRJPK-SCACORCISA-NPonalactone A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000018HBIN013979HBIN020841HBIN030240
Tcmid
11114364424129442867
Pub Chem
91748791
Tcmbank
TCMBANKIN020259TCMBANKIN059200
Etcm Ingredient
Inumakilactone D
Itcmdb Generated
ITX-INGREDIENT-118DC67A8A4FITX-INGREDIENT-213FF087F697
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13?,14-,15+,16?,18-,19-/m0/s1
Mol Wt
346.3790000000001
Smiles
CC(C)C1C2=CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Mol Log P
1.1303
In Ch Ikey
KDORDIOOUCRJPK-SCACORCISA-N
Tcm Name
罗汉松实
Tcm Name2
LUO HAN SONG SHI
Mol2 Path
/TCM_database/2007_3d_all/11117.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Longleaf Podocarpus Seed
Drug Likeness
0.566
Num Hacceptors
6
Isomeric Smiles
CC(C)[C@H]1C2=C[C@H]3[C@@H]4[C@@]([C@@H](C5C([C@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Canonical Smiles
CC(C)C1C2=CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Herb Alias Names
.gamma.-PonalactoneKDORDIOOUCRJPK-SCACORCISA-N
Molecular Weight
346.140
Molecular Weight
346.4 g/mol
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.864
Quantitative Estimate Of Drug Likeness（Qed）
0.566