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
- 13786
- Core Entity Id
- 18494
- Source Entity Count
- 1
- Preferred Name
- Carpalasionin
- Name En
- Pubchem Id
- 101599958
- Smiles Canonical
- CC(=O)OCC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C
- Molecular Formula
- C22H28O8
- Molecular Weight
- 420.4580
- Inchikey
- WORCTCAHGPHFQO-WEOPCBAZSA-N
- Inchi
- InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,8-28-11(2)23)16-18(26)29-9-22(14,15)16/h12-16,18,24,26H,1,4-9H2,2-3H3/t12-,13-,14+,15-,16-,18-,20+,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7386
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carpalasionin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carpalasionin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
carpalasionin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
83150-97-4
Role
alias
Source
HERB_v2
Preferred
No
Name
83150-97-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962758
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962758
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0132721
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0132721
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51594
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51594
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7533
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7533
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7-methyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7-methyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
83150-97-4AKOS032962758CS-0132721DA-51594HY-N7533[(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7-methyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019767
Tcmid
3219
Pub Chem
101599958
Tcmbank
TCMBANKIN046182
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,8-28-11(2)23)16-18(26)29-9-22(14,15)16/h12-16,18,24,26H,1,4-9H2,2-3H3/t12-,13-,14+,15-,16-,18-,20+,21+,22+/m1/s1
Mol Wt
420.4580000000003
Smiles
CC(=O)OCC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C
Mol Log P
0.7385999999999995
In Ch Ikey
WORCTCAHGPHFQO-WEOPCBAZSA-N
Mol2 Path
/TCM_database/2007_3d_all/03219.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.381
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
Canonical Smiles
CC(=O)OCC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C
Herb Alias Names
83150-97-4[(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7-methyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetateHY-N7533AKOS032962758DA-51594CS-0132721
Molecular Weight
420.5 g/mol
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
2