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
- 2424
- Core Entity Id
- 5881
- Source Entity Count
- 1
- Preferred Name
- 2-oxopomolicacid
- Name En
- Pubchem Id
- 44593379
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(=O)C(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- HQZKQSIAHGHXDL-SGOBLLPSSA-N
- Inchi
- InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(=O)[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3834
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-oxopomolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-oxopomolicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-oxopomolicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-oxopomolicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Beta)-3,19-dihydroxy-2-oxo-urs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Beta)-3,19-dihydroxy-2-oxo-urs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxopomolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxopomolate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxopomolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxopomolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
54963-52-9
Role
alias
Source
HERB_v2
Preferred
No
Name
54963-52-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962440
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962440
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461703
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461703
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10005
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10005
Role
alias
Source
itcmdb_public
Preferred
No
Name
J-501179
Role
alias
Source
HERB_v2
Preferred
No
Name
J-501179
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7082116
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7082116
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-oxopomolic acid(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid(3Beta)-3,19-dihydroxy-2-oxo-urs-12-en-28-oic acid2-Oxopomolate54963-52-9AKOS032962440CHEMBL461703FS-10005J-501179SCHEMBL7082116
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006287
Npass
NPC157113
Tcmid
16399
Pub Chem
44593379
Tcmbank
TCMBANKIN010131
Etcm Ingredient
2-oxopomolic acid
Itcmdb Generated
ITX-INGREDIENT-2F44A8DADF18
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1
Mol Wt
486.6930000000002
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(=O)C(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
Mol Log P
5.383400000000005
In Ch Ikey
HQZKQSIAHGHXDL-SGOBLLPSSA-N
Num Hdonors
3
Drug Likeness
0.432
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(=O)[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(=O)C(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
2-Oxopomolic acid54963-52-9(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid2-OxopomolateCHEMBL461703SCHEMBL7082116AKOS032962440FS-10005J-501179(3Beta)-3,19-dihydroxy-2-oxo-urs-12-en-28-oic acid
Molecular Weight
486.330
Molecular Weight
486.7 g/mol
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.797
Quantitative Estimate Of Drug Likeness（Qed）
0.432