Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5114
- Core Entity Id
- 8873
- Source Entity Count
- 1
- Preferred Name
- 3-oxo-19alpha-hydroxyurs-12-en-28-oic acid
- Name En
- Pubchem Id
- 12314450
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1(C)O)C)C(=O)O
- Molecular Formula
- C30H46O4
- Molecular Weight
- 470.6940
- Inchikey
- KQTSQSVDAUIWJH-OOPGADJZSA-N
- Inchi
- InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,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(CCC(=O)C5(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
- Cas Id
- Ob Score
- 3.0140
- Mol Logp
- 6.4126
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-oxo-19alpha-hydroxyurs-12-en-28-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxo-19alpha-hydroxyurs-12-en-28-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13849-90-6
Role
alias
Source
HERB_v2
Preferred
No
Name
13849-90-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxopomolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxopomolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735910
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735910
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0636063
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0636063
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601317909
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601317909
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7816
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7816
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10788
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10788
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pomonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pomonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20530406
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20530406
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid13849-90-63-Oxopomolic acidAKOS040735910CS-0636063DTXSID601317909FS-7816HY-N10788Pomonic acidSCHEMBL20530406
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009398
Npass
NPC201431
Tcmid
1634737296
Tcmsp
MOL005861
Sym Map
SMIT00874
Pub Chem
12314450
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,23-,26+,27-,28-,29-,30+/m1/s1
Mol Wt
470.6940000000002
Mol Log P
6.412600000000007
In Ch Ikey
KQTSQSVDAUIWJH-OOPGADJZSA-N
Ob Score
3.014
Num Hdonors
2
Drug Likeness
0.434
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
3-Oxopomolic acid13849-90-6Pomonic acid(1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acidSCHEMBL20530406DTXSID601317909HY-N10788AKOS040735910FS-7816CS-0636063
Molecular Formula
C30H46O4
Num Rotatable Bonds
1