Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7434
- Core Entity Id
- 11444
- Source Entity Count
- 1
- Preferred Name
- 6-acetyl-2,2-dimethyl-8-(3-methyl-2-butenyl)-2h-1-benzopyran
- Name En
- Pubchem Id
- 5316601
- Smiles Canonical
- CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C)C
- Molecular Formula
- C18H22O2
- Molecular Weight
- 270.3720
- Inchikey
- WFXJDXJXOHZQRD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H22O2/c1-12(2)6-7-14-10-16(13(3)19)11-15-8-9-18(4,5)20-17(14)15/h6,8-11H,7H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C)C
- Cas Id
- 54963-38-1
- Ob Score
- Mol Logp
- 4.5821
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-acetyl-2,2-dimethyl-8-(3-methyl-2-butenyl)-2h-1-benzopyran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-acetyl-2,2-dimethyl-8-(3-methyl-2-butenyl)-2h-1-benzopyran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-acetyl-2,2-dimethyl-8-(3-methyl-2-butenyl)-2h-1-benzopyran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
54963-38-1
Role
alias
Source
HERB_v2
Preferred
No
Name
54963-38-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-ACETYL-2,2-DIMETHYL-8-(3-METHYL-2-BUTENYL )-2H-1-BENZOPYRAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-ACETYL-2,2-DIMETHYL-8-(3-METHYL-2-BUTENYL )-2H-1-BENZOPYRAN
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-368967
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-368967
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxodehydrocyclopiloselloidone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
deoxodehydrocyclopiloselloidone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛大丁草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO DA DING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Gerbera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
desoxodehydrocyclopiloselloidone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
54963-38-16-ACETYL-2,2-DIMETHYL-8-(3-METHYL-2-BUTENYL )-2H-1-BENZOPYRANDB-368967Deoxodehydrocyclopiloselloidone毛大丁草MAO DA DING CAOPilose Gerberadesoxodehydrocyclopiloselloidone
Cross References
Trusted external identifiers retained for this final record.
Cas
54963-38-1
Herb
HBIN012158HBIN023345HBIN023493
Npass
NPC24854
Tcmid
308775141
Tcm Id
7587
Pub Chem
5316601
Tcmbank
TCMBANKIN026941TCMBANKIN017272TCMBANKIN058809
Etcm Ingredient
Deoxodehydrocyclopiloselloidone
Itcmdb Generated
ITX-INGREDIENT-743674AE3B15ITX-INGREDIENT-B66C731EE61C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H22O2/c1-12(2)6-7-14-10-16(13(3)19)11-15-8-9-18(4,5)20-17(14)15/h6,8-11H,7H2,1-5H3
Mol Wt
270.372
Cas Id
54963-38-1
Smiles
CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C)C
Mol Log P
4.582100000000004
In Ch Ikey
WFXJDXJXOHZQRD-UHFFFAOYSA-N
Tcm Name
毛大丁草
Tcm Name2
MAO DA DING CAO
Mol2 Path
/TCM_database/2007_3d_all/05142.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Pilose Gerbera
Drug Likeness
0.593
Num Hacceptors
2
Isomeric Smiles
CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C)C
Canonical Smiles
CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C)C
Herb Alias Names
54963-38-1DB-3689676-ACETYL-2,2-DIMETHYL-8-(3-METHYL-2-BUTENYL )-2H-1-BENZOPYRAN
Molecular Weight
270.160
Molecular Weight
270.37
Molecular Formula
C18H22O2
Molecular Formula
C18H22O2
Molecular Formula
C18H22O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.384
Quantitative Estimate Of Drug Likeness（Qed）
0.593