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
- 20817
- Core Entity Id
- 26320
- Source Entity Count
- 1
- Preferred Name
- Guavanoicacid
- Name En
- Pubchem Id
- 101211343
- Smiles Canonical
- CC1C2C3=CCC4C(C3(CCC2(CCC1(C)OC(=O)C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C
- Molecular Formula
- C32H50O6
- Molecular Weight
- 530.7460
- Inchikey
- MJTXEUZBYBMCSL-CYHUXCCFSA-N
- Inchi
- InChI=1S/C32H50O6/c1-18-24-20-9-10-23-28(5)17-21(34)25(35)27(3,4)22(28)11-12-30(23,7)29(20,6)13-15-32(24,26(36)37)16-14-31(18,8)38-19(2)33/h9,18,21-25,34-35H,10-17H2,1-8H3,(H,36,37)/t18-,21-,22+,23-,24+,25+,28+,29-,30-,31+,32-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC[C@]1(C)OC(=O)C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.7460
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guavanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guavanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Guavanoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guavanoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
芭乐叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN SHI LIU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guava Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Guavanoic acid芭乐叶FAN SHI LIU YEGuava Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028524
Npass
NPC233326
Tcmid
9073
Pub Chem
101211343
Tcmbank
TCMBANKIN021961TCMBANKIN033127
Etcm Ingredient
Guavanoic acid
Itcmdb Generated
ITX-INGREDIENT-53C909EB9B85ITX-INGREDIENT-6842AFA4E005
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H50O6/c1-18-24-20-9-10-23-28(5)17-21(34)25(35)27(3,4)22(28)11-12-30(23,7)29(20,6)13-15-32(24,26(36)37)16-14-31(18,8)38-19(2)33/h9,18,21-25,34-35H,10-17H2,1-8H3,(H,36,37)/t18-,21-,22+,23-,24+,25+,28+,29-,30-,31+,32-/m1/s1
Mol Wt
530.7460000000002
Smiles
CC1C2C3=CCC4C(C3(CCC2(CCC1(C)OC(=O)C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C
Mol Log P
5.746000000000008
In Ch Ikey
MJTXEUZBYBMCSL-CYHUXCCFSA-N
Tcm Name
芭乐叶
Tcm Name2
FAN SHI LIU YE
Mol2 Path
/TCM_database/2007_3d_all/09074.mol2
Reference
1922
Num Hdonors
3
Tcm Name En
Guava Leaf
Drug Likeness
0.31
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC[C@]1(C)OC(=O)C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C
Canonical Smiles
CC1C2C3=CCC4C(C3(CCC2(CCC1(C)OC(=O)C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C
Molecular Weight
530.360
Molecular Weight
530.7 g/mol
Molecular Formula
C32H50O6
Molecular Formula
C32H50O6
Molecular Formula
C32H50O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.813
Quantitative Estimate Of Drug Likeness（Qed）
0.310