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
- 31981
- Core Entity Id
- 38736
- Source Entity Count
- 1
- Preferred Name
- Rocagloicacid
- Name En
- Pubchem Id
- 10322821
- Smiles Canonical
- COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5
- Molecular Formula
- C27H26O8
- Molecular Weight
- 478.4970
- Inchikey
- HLORMQRMDNZHJH-PXIJUOARSA-N
- Inchi
- InChI=1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 3.0470
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rocagloic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rocagloicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rocagloicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rocagloicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
190385-15-0
Role
alias
Source
HERB_v2
Preferred
No
Name
190385-15-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518601
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518601
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67270
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67270
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-19355
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-19355
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-28886
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-28886
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rocagloate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rocagloate
Role
alias
Source
HERB_v2
Preferred
No
Name
Rocagloic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Rocagloic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL750035
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL750035
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Rocagloic acid(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid190385-15-0CHEMBL518601DA-67270HY-19355MS-28886RocagloateSCHEMBL750035
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042384
Npass
NPC310399
Tcmid
18877
Pub Chem
10322821
Tcmbank
TCMBANKIN027149
Etcm Ingredient
Rocagloic acid
Itcmdb Generated
ITX-INGREDIENT-622FB9034860
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1
Mol Wt
478.4970000000002
Smiles
COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5
Mol Log P
3.047000000000001
In Ch Ikey
HLORMQRMDNZHJH-PXIJUOARSA-N
Num Hdonors
3
Drug Likeness
0.495
Num Hacceptors
7
Isomeric Smiles
COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5
Canonical Smiles
COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5
Herb Alias Names
Rocagloic Acid190385-15-0(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acidRocagloate(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-2-carboxylic acidSCHEMBL750035CHEMBL518601DA-67270HY-19355MS-28886
Molecular Weight
478.160
Molecular Weight
478.5 g/mol
Molecular Formula
C27H26O8
Molecular Formula
C27H26O8
Molecular Formula
C27H26O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.109
Quantitative Estimate Of Drug Likeness（Qed）
0.495