Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9602
- Core Entity Id
- 13840
- Source Entity Count
- 1
- Preferred Name
- Acrovestone
- Name En
- Pubchem Id
- 159969
- Smiles Canonical
- CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O
- Molecular Formula
- C32H42O8
- Molecular Weight
- 554.6800
- Inchikey
- KLFWXYAHGSXKAW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3
- Isomeric Smiles
- CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.8238
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acrovestone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acrovestone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acrovestone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acrovestone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[3-{1-[3-Acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
24177-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
24177-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2440
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2440
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL488313
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL488313
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80946997
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80946997
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(3-(1-(3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl)-3-methylbutyl)-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(3-(1-(3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl)-3-methylbutyl)-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC612789
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC612789
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1230905
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1230905
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one1-[3-{1-[3-Acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one24177-16-0CHEBI:2440CHEMBL488313DTXSID80946997Ethanone, 1-(3-(1-(3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl)-3-methylbutyl)-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)-NSC612789SCHEMBL1230905
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014620
Npass
NPC322301
Tcmid
577
Pub Chem
159969
Tcmbank
TCMBANKIN034263
Etcm Ingredient
Acrovestone
Itcmdb Generated
ITX-INGREDIENT-35246E063A1C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3
Mol Wt
554.6800000000004
Smiles
CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O
Mol Log P
6.823800000000009
In Ch Ikey
KLFWXYAHGSXKAW-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.15
Num Hacceptors
8
Isomeric Smiles
CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O
Canonical Smiles
CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O
Herb Alias Names
24177-16-0CHEBI:2440CHEMBL488313NSC6127891-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one1-[3-{1-[3-Acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]ethan-1-oneEthanone, 1-(3-(1-(3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl)-3-methylbutyl)-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)-SCHEMBL1230905DTXSID80946997
Molecular Weight
554.290
Molecular Weight
554.7 g/mol
Molecular Formula
C32H42O8
Molecular Formula
C32H42O8
Molecular Formula
C32H42O8
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.979
Quantitative Estimate Of Drug Likeness（Qed）
0.150