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
- 32003
- Core Entity Id
- 38761
- Source Entity Count
- 1
- Preferred Name
- Rosacea acid a
- Name En
- Pubchem Id
- 5320995
- Smiles Canonical
- CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)CO)O)C)C)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- OHHLXXAZACOCTQ-ANOGYFOWSA-N
- Inchi
- InChI=1S/C30H48O4/c1-19(8-7-9-20(2)26(33)34)21-14-15-30(6)24-12-10-23-22(11-13-25(32)28(23,4)18-31)27(24,3)16-17-29(21,30)5/h9-10,19,21-22,24-25,31-32H,7-8,11-18H2,1-6H3,(H,33,34)/b20-9+/t19?,21-,22?,24-,25?,27+,28-,29-,30?/m1/s1
- Isomeric Smiles
- CC(CC/C=C(\C)/C(=O)O)[C@H]1CCC2([C@@]1(CC[C@@]3([C@H]2CC=C4C3CCC([C@]4(C)CO)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.3721
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosacea acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rosacea acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosacea acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rosacea acid a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042409
Npass
NPC105045
Tcmid
18895
Pub Chem
5320995
Tcmbank
TCMBANKIN012183
Etcm Ingredient
Rosacea acid A
Itcmdb Generated
ITX-INGREDIENT-BF54B84F8BB8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O4/c1-19(8-7-9-20(2)26(33)34)21-14-15-30(6)24-12-10-23-22(11-13-25(32)28(23,4)18-31)27(24,3)16-17-29(21,30)5/h9-10,19,21-22,24-25,31-32H,7-8,11-18H2,1-6H3,(H,33,34)/b20-9+/t19?,21-,22?,24-,25?,27+,28-,29-,30?/m1/s1
Mol Wt
472.7100000000003
Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)CO)O)C)C)C
Mol Log P
6.372100000000009
In Ch Ikey
OHHLXXAZACOCTQ-ANOGYFOWSA-N
Num Hdonors
3
Drug Likeness
0.31
Num Hacceptors
3
Isomeric Smiles
CC(CC/C=C(\C)/C(=O)O)[C@H]1CCC2([C@@]1(CC[C@@]3([C@H]2CC=C4C3CCC([C@]4(C)CO)O)C)C)C
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)CO)O)C)C)C
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.455
Quantitative Estimate Of Drug Likeness（Qed）
0.323