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
- 18598
- Core Entity Id
- 23849
- Source Entity Count
- 1
- Preferred Name
- Esculentoicacid b
- Name En
- Pubchem Id
- 102134163
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1=O)C)CCC4(C3=CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- DYZLVARYBQRDCC-HPYPRGRRSA-N
- Inchi
- InChI=1S/C30H46O3/c1-25(2)19-9-13-29(6)20-8-12-26(3)16-17-27(4,24(32)33)18-22(26)30(20,7)14-10-21(29)28(19,5)15-11-23(25)31/h8,19,21-22H,9-18H2,1-7H3,(H,32,33)/t19-,21+,22+,26-,27+,28-,29-,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.4418
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Esculentoic acid B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Esculentoicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Esculentoicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
木薯地上部分
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU SHU DI SHANG BU FEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassave Aerial Parts
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Esculentoic acid B木薯地上部分MU SHU DI SHANG BU FENCassave Aerial Parts
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025760
Npass
NPC219090
Tcmid
7366
Pub Chem
102134163
Tcmbank
TCMBANKIN011012TCMBANKIN033245
Itcmdb Generated
ITX-INGREDIENT-869BD6418FB2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O3/c1-25(2)19-9-13-29(6)20-8-12-26(3)16-17-27(4,24(32)33)18-22(26)30(20,7)14-10-21(29)28(19,5)15-11-23(25)31/h8,19,21-22H,9-18H2,1-7H3,(H,32,33)/t19-,21+,22+,26-,27+,28-,29-,30+/m0/s1
Mol Wt
454.6950000000003
Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4(C3=CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Mol Log P
7.441800000000008
In Ch Ikey
DYZLVARYBQRDCC-HPYPRGRRSA-N
Tcm Name
木薯地上部分
Tcm Name2
MU SHU DI SHANG BU FEN
Mol2 Path
/TCM_database/2007_3d_all/07367.mol2
Reference
5379
Num Hdonors
1
Tcm Name En
Cassave Aerial Parts
Drug Likeness
0.419
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C(=O)O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4(C3=CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Molecular Weight
454.7 g/mol
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
1