Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15002
- Core Entity Id
- 19839
- Source Entity Count
- 1
- Preferred Name
- Coflodiol
- Name En
- Pubchem Id
- 5273648
- Smiles Canonical
- CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C)C
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- RTLXJEJRLWILSU-GWNGJUQLSA-N
- Inchi
- InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)C)(C)C)C)(C)C)O
- Cas Id
- 37384-13-7
- Ob Score
- 14.8669
- Mol Logp
- 7.2838
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3870
- Polar Surface Area
- 40.0000
- Molecular Volume
- 354.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coflodiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Coflodiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coflodiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coflodiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coflodiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coflodiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol
Role
alias
Source
TCMBank
Preferred
No
Name
37384-13-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
37384-13-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3D089V7L0K
Role
alias
Source
itcmdb_public
Preferred
No
Name
3D089V7L0K
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-224771
Role
alias
Source
TCMBank
Preferred
No
Name
DB14555
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB14555
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90113310
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90113310
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00190819
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00190819
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-13(18)-ene-3,16-diol, (3b,16b)-
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-13(18)-ene-3,16-diol, (3beta,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-13(18)-ene-3,16-diol, (3beta,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3D089V7L0K
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3D089V7L0K
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursadiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursadiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursosiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursosiol
Role
alias
Source
HERB_v2
Preferred
No
Name
coflodiol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol37384-13-73D089V7L0KAIDS-224771DB14555DTXCID90113310DTXSID00190819Olean-13(18)-ene-3,16-diol, (3b,16b)-Olean-13(18)-ene-3,16-diol, (3beta,16beta)-UNII-3D089V7L0KUrsadiolUrsosiol
Cross References
Trusted external identifiers retained for this final record.
Cas
37384-13-7
Herb
HBIN021249
Npass
NPC147416
Tcmsp
MOL011818
Sym Map
SMIT12669
Tcm Id
1191711918
Pub Chem
5273648
Tcmbank
TCMBANKIN038477
Etcm Ingredient
Coflodiol
Itcmdb Generated
ITX-INGREDIENT-D1B18648A83B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1
Mol Wt
442.7280000000002
Cas Id
37384-13-7
Smiles
CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C)C
37 Flag
37
C Count
30
Mol Log P
7.283800000000011
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
RTLXJEJRLWILSU-GWNGJUQLSA-N
Ob Score
14.8668856114.86688614.867
Suppress
0
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/coflodiol.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.387
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)C)(C)C)C)(C)C)O
Molecule Weight
442.8
Num H Acceptors
2
Canonical Smiles
CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C)C
Herb Alias Names
UrsadiolUNII-3D089V7L0K3D089V7L0K37384-13-7Olean-13(18)-ene-3,16-diol, (3beta,16beta)-DTXSID00190819UrsosiolDTXCID90113310DB14555
Molecular Weight
442.380
Molecular Volume
354
Molecular Weight
442.72
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
0
Num Rotatable Bonds
0
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.741
Quantitative Estimate Of Drug Likeness（Qed）
0.387