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
- 10887
- Core Entity Id
- 15265
- Source Entity Count
- 1
- Preferred Name
- Annocatacin a
- Name En
- Pubchem Id
- 10483311
- Smiles Canonical
- CCCCCCCCCC(C1CCC(O1)C2CCC(O2)CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O
- Molecular Formula
- C35H62O6
- Molecular Weight
- 578.8750
- Inchikey
- XCXFDOLZQKIYBP-GRSBAPKZSA-N
- Inchi
- InChI=1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33-,34-/m0/s1
- Isomeric Smiles
- CCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.1069
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annocatacin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Annocatacin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annocatacin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Annocatacin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刺果番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guanabana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL108607
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL108607
Role
alias
Source
HERB_v2
Preferred
No
Name
Annocatacin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annocatacin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
582298-56-4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺果番荔枝CI GUO FAN LI ZHIGuanabanaCHEMBL108607Annocatacin B582298-56-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016204HBIN016205
Npass
NPC287164NPC169511
Tcmid
12941295
Pub Chem
10483311163184256
Tcmbank
TCMBANKIN007770TCMBANKIN025793
Etcm Ingredient
Annocatacin AAnnocatacin B
Itcmdb Generated
ITX-INGREDIENT-58A74765C8FDITX-INGREDIENT-6925F7E67CA8ITX-INGREDIENT-C887942EB0DDITX-INGREDIENT-EF5CF305029B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33-,34-/m0/s1
Mol Wt
578.8750000000007
Mol Log P
8.106900000000007
In Ch Ikey
XCXFDOLZQKIYBP-GRSBAPKZSA-N
Tcm Name
刺果番荔枝
Tcm Name2
CI GUO FAN LI ZHI
Mol2 Path
/TCM_database/2007_3d_all/01294.mol2
Reference
5377
Num Hdonors
2
Tcm Name En
Guanabana
Drug Likeness
0.094
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O
Canonical Smiles
CCCCCCCCCC(C1CCC(O1)C2CCC(O2)CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O
Herb Alias Names
CHEMBL108607
Molecular Weight
578.450
Molecular Formula
C35H62O6
Molecular Formula
C35H62O6
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.113