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
- 31104
- Core Entity Id
- 37758
- Source Entity Count
- 1
- Preferred Name
- Purpureacin 1
- Name En
- Purpureacin 1
- Pubchem Id
- 132942
- Smiles Canonical
- CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
- Molecular Formula
- C37H66O8
- Molecular Weight
- 638.9270
- Inchikey
- HKMBLJVHVBJAIH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.8287
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Purpureacin 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Purpureacin 1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Purpureacin 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
purpureacin 1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
125882-64-6
Role
alias
Source
HERB_v2
Preferred
No
Name
125882-64-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
150134-21-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
150134-21-7
Role
alias
Source
HERB_v2
Preferred
No
Name
152323-84-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
152323-84-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bullatalicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bullatalicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cherimolin 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cherimolin 2
Role
alias
Source
HERB_v2
Preferred
No
Name
Crassiflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crassiflorin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC634802
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC634802
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpureacin-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpureacin-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bullatanocin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bullatanocin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CustardappIe;Custard Apple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Bullatanocin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-[(2R)-9-[(5S)-5-[(4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
129138-51-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Annonin IV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Squamostatin C
Role
alias
Source
HERB_v2
Preferred
No
Name
coumaryl
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
125882-64-6150134-21-7152323-84-74-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-oneBullatalicinCherimolin 2CrassiflorinNSC634802Purpureacin-1Bullatanocin番荔枝FAN LI ZHICustardappIe;Custard Apple(+)-Bullatanocin(2S)-4-[(2R)-9-[(5S)-5-[(4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one129138-51-8Annonin IVSquamostatin Ccoumaryl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041314HBIN019009
Tcmid
182002736
Pub Chem
1329421804835315540
Tcmbank
TCMBANKIN049051TCMBANKIN002575TCMBANKIN055276
Etcm Ingredient
Purpureacin 1Bullatanocin
Itcmdb Generated
ITX-INGREDIENT-272476BF8F85ITX-INGREDIENT-3A134F71B782
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
Mol Wt
638.9270000000007
Smiles
CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Mol Log P
6.82870000000001
In Ch Ikey
HKMBLJVHVBJAIH-UHFFFAOYSA-N
Tcm Name
番荔枝
Tcm Name2
FAN LI ZHI
Mol2 Path
/TCM_database/2007_3d_all/18214.mol2
Reference
3664
Num Hdonors
4
Tcm Name En
CustardappIe;Custard Apple
Drug Likeness
0.063
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Herb Alias Names
Purpureacin-1Bullatalicin125882-64-6152323-84-74-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-oneCrassiflorinNSC634802Cherimolin 2150134-21-7
Molecular Weight
638.480
Molecular Weight
638.9 g/mol
Molecular Formula
C37H66O8
Molecular Formula
C37H66O8
Molecular Formula
C37H66O8
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.796
Quantitative Estimate Of Drug Likeness（Qed）
0.070