Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31674
- Core Entity Id
- 38395
- Source Entity Count
- 1
- Preferred Name
- Regeol a
- Name En
- Pubchem Id
- 10694409
- Smiles Canonical
- CC1CC2C(CCC3(C2(CCC4(C3CCC5=C(C(=C(C=C54)O)O)C)C)C)C)(C(C1=O)O)C
- Molecular Formula
- C28H40O4
- Molecular Weight
- 440.6240
- Inchikey
- FKARAOWYAAUAFW-MGRBCSRPSA-N
- Inchi
- InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20+,21-,24-,25+,26-,27-,28+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=C(C=C54)O)O)C)C)C)C)([C@@H](C1=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4188
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Regeol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Regeol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Regeol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
regeol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
194025-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
194025-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50242199
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242199
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL402213
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL402213
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one194025-76-8BDBM50242199CHEMBL402213
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042005
Npass
NPC103082
Tcmid
18569
Pub Chem
10694409
Tcmbank
TCMBANKIN037594
Etcm Ingredient
Regeol A
Itcmdb Generated
ITX-INGREDIENT-FC414E015616
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20+,21-,24-,25+,26-,27-,28+/m1/s1
Mol Wt
440.6240000000001
Smiles
CC1CC2C(CCC3(C2(CCC4(C3CCC5=C(C(=C(C=C54)O)O)C)C)C)C)(C(C1=O)O)C
Mol Log P
5.418820000000007
In Ch Ikey
FKARAOWYAAUAFW-MGRBCSRPSA-N
Mol2 Path
/TCM_database/2007_3d_all/18584.mol2
Reference
4378
Num Hdonors
3
Drug Likeness
0.471
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=C(C=C54)O)O)C)C)C)C)([C@@H](C1=O)O)C
Canonical Smiles
CC1CC2C(CCC3(C2(CCC4(C3CCC5=C(C(=C(C=C54)O)O)C)C)C)C)(C(C1=O)O)C
Herb Alias Names
CHEMBL402213BDBM50242199(2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one194025-76-8
Molecular Weight
440.290
Molecular Weight
440.6 g/mol
Molecular Formula
C28H40O4
Molecular Formula
C28H40O4
Molecular Formula
C28H40O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.897
Quantitative Estimate Of Drug Likeness（Qed）
0.471