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
- 31105
- Core Entity Id
- 37759
- Source Entity Count
- 1
- Preferred Name
- Purpureacin 2
- Name En
- Pubchem Id
- 3728292
- Smiles Canonical
- CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCC(CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
- Molecular Formula
- C37H66O8
- Molecular Weight
- 638.9270
- Inchikey
- DDFDZKSKODBLSR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)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)C2CCC(O2)C(CCC(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 2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Purpureacin 2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Purpureacin 2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Purpureacin 2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
紫番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Soncoya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12-Hydroxybullatacin
Role
alias
Source
HERB_v2
Preferred
No
Name
12-Hydroxybullatacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
149990-60-3
Role
alias
Source
HERB_v2
Preferred
No
Name
149990-60-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(5H)-Furanone, 5-methyl-3-[2,10,13-trihydroxy-13-[octahydro-5a(2)-(1-hydroxyundecyl)[2,2a(2)-bifuran]-5-yl]tridecyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(5H)-Furanone, 5-methyl-3-[2,10,13-trihydroxy-13-[octahydro-5a(2)-(1-hydroxyundecyl)[2,2a(2)-bifuran]-5-yl]tridecyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701107539
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701107539
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫番荔枝ZI FAN LI ZHISoncoya12-Hydroxybullatacin149990-60-32(5H)-Furanone, 5-methyl-3-[2,10,13-trihydroxy-13-[octahydro-5a(2)-(1-hydroxyundecyl)[2,2a(2)-bifuran]-5-yl]tridecyl]-DTXSID701107539
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041315
Tcmid
18201
Pub Chem
3728292
Tcmbank
TCMBANKIN041930
Etcm Ingredient
Purpureacin 2
Itcmdb Generated
ITX-INGREDIENT-4310832060A0
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(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
Mol Wt
638.9270000000007
Mol Log P
6.82870000000001
In Ch Ikey
DDFDZKSKODBLSR-UHFFFAOYSA-N
Tcm Name
紫番荔枝
Tcm Name2
ZI FAN LI ZHI
Mol2 Path
/TCM_database/2007_3d_all/18215.mol2
Reference
3664
Num Hdonors
4
Tcm Name En
Soncoya
Drug Likeness
0.063
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCC(CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCC(CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Herb Alias Names
12-Hydroxybullatacin149990-60-3DTXSID7011075392(5H)-Furanone, 5-methyl-3-[2,10,13-trihydroxy-13-[octahydro-5a(2)-(1-hydroxyundecyl)[2,2a(2)-bifuran]-5-yl]tridecyl]-
Molecular Weight
638.480
Molecular Weight
638.9 g/mol
Molecular Formula
C37H66O8
Molecular Formula
C37H66O8
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.774
Quantitative Estimate Of Drug Likeness（Qed）
0.070