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
- 21791
- Core Entity Id
- 27407
- Source Entity Count
- 1
- Preferred Name
- Hydroxymangiferolic acid
- Name En
- Pubchem Id
- 5318257
- Smiles Canonical
- CC(CCC=C(CO)C(=O)O)C1CCC2C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C
- Molecular Formula
- C29H46O4
- Molecular Weight
- 458.6830
- Inchikey
- JHNPSDFJISCODJ-HNUKLNQISA-N
- Inchi
- InChI=1S/C29H46O4/c1-18(6-5-7-19(16-30)25(32)33)20-8-9-21-22-10-11-23-26(2,3)24(31)12-13-29(23)17-28(22,29)15-14-27(20,21)4/h7,18,20-24,30-31H,5-6,8-17H2,1-4H3,(H,32,33)/b19-7-/t18?,20-,21?,22?,23?,24+,27-,28+,29-/m1/s1
- Isomeric Smiles
- CC(CC/C=C(/CO)\C(=O)O)[C@H]1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.8159
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroxymangiferolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydroxymangiferolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxymangiferolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hydroxymangiferolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hydroxymangiferolicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
hydroxymangiferolicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029735
Npass
NPC93817
Tcmid
1035731214
Pub Chem
5318257
Tcmbank
TCMBANKIN029318
Etcm Ingredient
Hydroxymangiferolic acid
Itcmdb Generated
ITX-INGREDIENT-A95EF6BF7C6F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H46O4/c1-18(6-5-7-19(16-30)25(32)33)20-8-9-21-22-10-11-23-26(2,3)24(31)12-13-29(23)17-28(22,29)15-14-27(20,21)4/h7,18,20-24,30-31H,5-6,8-17H2,1-4H3,(H,32,33)/b19-7-/t18?,20-,21?,22?,23?,24+,27-,28+,29-/m1/s1
Mol Wt
458.6830000000003
Smiles
CC(CCC=C(CO)C(=O)O)C1CCC2C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C
Mol Log P
5.815900000000007
In Ch Ikey
JHNPSDFJISCODJ-HNUKLNQISA-N
Num Hdonors
3
Drug Likeness
0.439
Num Hacceptors
3
Isomeric Smiles
CC(CC/C=C(/CO)\C(=O)O)[C@H]1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C
Canonical Smiles
CC(CCC=C(CO)C(=O)O)C1CCC2C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C
Molecular Weight
458.340
Molecular Formula
C29H46O4
Molecular Formula
C29H46O4
Molecular Formula
C29H46O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.448