Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 11Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26668
- Core Entity Id
- 32831
- Source Entity Count
- 1
- Preferred Name
- Moronicacid
- Name En
- Pubchem Id
- 489941
- Smiles Canonical
- CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- UMYJVVZWBKIXQQ-QALSDZMNSA-N
- Inchi
- InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(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
Moronic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Moronic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Moronicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moronicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
金盏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN ZHAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potmarigold Calendula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-MORONIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxoolean-18-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxoolean-18-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6713-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6713-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AMBRONIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
AMBRONIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:30815
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:30815
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000563430
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000563430
Role
alias
Source
HERB_v2
Preferred
No
Name
Moronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
XW8W7HC4JK
Role
alias
Source
HERB_v2
Preferred
No
Name
XW8W7HC4JK
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Moronic acid金盏菊JIN ZHAN JUPotmarigold Calendula(+)-MORONIC ACID(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid3-Oxoolean-18-en-28-oic acid6713-27-5AMBRONIC ACIDCHEBI:30815MLS000563430XW8W7HC4JK
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035765
Npass
NPC69101
Tcmid
14972
Pub Chem
489941
Tcmbank
TCMBANKIN027846TCMBANKIN033459
Etcm Ingredient
Moronic acid
Itcmdb Generated
ITX-INGREDIENT-13ED595FDDE8ITX-INGREDIENT-D0EEA3EF16A9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
Mol Wt
454.6950000000003
Smiles
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)C
Mol Log P
7.441800000000008
In Ch Ikey
UMYJVVZWBKIXQQ-QALSDZMNSA-N
Tcm Name
金盏菊
Tcm Name2
JIN ZHAN JU
Mol2 Path
/TCM_database/2007_3d_all/14980.mol2
Reference
3551
Num Hdonors
1
Tcm Name En
Potmarigold Calendula
Drug Likeness
0.419
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O
Canonical Smiles
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)C
Herb Alias Names
Moronic acid6713-27-53-Oxoolean-18-en-28-oic acid(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acidXW8W7HC4JKAMBRONIC ACIDCHEBI:30815(+)-MORONIC ACIDMLS000563430
Molecular Weight
454.340
Molecular Weight
454.7 g/mol
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.844
Quantitative Estimate Of Drug Likeness（Qed）
0.419