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
- 22499
- Core Entity Id
- 28192
- Source Entity Count
- 1
- Preferred Name
- Isocoronarin d
- Name En
- Pubchem Id
- 71550939
- Smiles Canonical
- CC1(CCCC2(C1CCC(=C)C2CC=C3C(COC3=O)O)C)C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- WCYYIFXENZTEHA-AIWPHDBSSA-N
- Inchi
- InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16?,17-,20+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\C(COC3=O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0194
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocoronarin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocoronarin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocoronarin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocoronarin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
圆瓣姜花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN BAN JIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forrest Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E,4R)-3-[2-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E,4R)-3-[2-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
138965-88-5
Role
alias
Source
HERB_v2
Preferred
No
Name
138965-88-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, 3-[2-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)ethylidene]dihydro-4-hydroxy-, [1S-[1(3E,4S*),4a,8a]]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, 3-[2-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)ethylidene]dihydro-4-hydroxy-, [1S-[1(3E,4S*),4a,8a]]-
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64530
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64530
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10323
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10323
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
圆瓣姜花YUAN BAN JIANG HUAForrest Gingerlily(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one(3E,4R)-3-[2-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone138965-88-52(3H)-Furanone, 3-[2-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)ethylidene]dihydro-4-hydroxy-, [1S-[1(3E,4S*),4a,8a]]-DA-64530FS-10323
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030602
Npass
NPC86449
Tcmid
11340
Pub Chem
71550939
Tcmbank
TCMBANKIN037966
Etcm Ingredient
Isocoronarin D
Itcmdb Generated
ITX-INGREDIENT-10D406AD2D8A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16?,17-,20+/m0/s1
Mol Wt
318.4570000000001
Mol Log P
4.019400000000004
In Ch Ikey
WCYYIFXENZTEHA-AIWPHDBSSA-N
Tcm Name
圆瓣姜花
Tcm Name2
YUAN BAN JIANG HUA
Mol2 Path
/TCM_database/2007_3d_all/11343.mol2
Reference
4886
Num Hdonors
1
Tcm Name En
Forrest Gingerlily
Drug Likeness
0.475
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\C(COC3=O)O)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2CC=C3C(COC3=O)O)C)C
Herb Alias Names
138965-88-5(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-oneDA-64530FS-103232(3H)-Furanone, 3-[2-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)ethylidene]dihydro-4-hydroxy-, [1S-[1(3E,4S*),4a,8a]]-(3E,4R)-3-[2-[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-2(3H)-furanone
Molecular Weight
318.220
Molecular Weight
318.4 g/mol
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.701
Quantitative Estimate Of Drug Likeness（Qed）
0.621