Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31697
- Core Entity Id
- 38420
- Source Entity Count
- 1
- Preferred Name
- Reineckiagenin
- Name En
- Pubchem Id
- 102248364
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(CO6)(C)O
- Molecular Formula
- C27H44O5
- Molecular Weight
- 448.6440
- Inchikey
- ZRIGWQMDPBPSHA-OGABPSQMSA-N
- Inchi
- InChI=1S/C27H44O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21-,22+,23-,24+,25-,26-,27+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CC[C@@](CO6)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8795
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reineckiagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reineckiagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Reineckiagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Reineckiagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
JI XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pink Reineckea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoreineckiagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoreineckiagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
JI XIANG CAOPink Reineckea(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triolIsoreineckiagenin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042036HBIN031110
Tcmid
1858711643
Pub Chem
102248364101281336
Tcmbank
TCMBANKIN038697TCMBANKIN019726
Etcm Ingredient
ReineckiageninIsoreineckiagenin
Itcmdb Generated
ITX-INGREDIENT-1B846B3AA20CITX-INGREDIENT-D88775B8DDB6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21-,22+,23-,24+,25-,26-,27+/m0/s1
Mol Wt
448.6440000000003
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(CO6)(C)O
Mol Log P
3.879500000000004
In Ch Ikey
ZRIGWQMDPBPSHA-OGABPSQMSA-N
Tcm Name2
JI XIANG CAO
Mol2 Path
/TCM_database/2007_3d_all/18602.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Pink Reineckea
Drug Likeness
0.524
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CC[C@@](CO6)(C)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(CO6)(C)O
Herb Alias Names
(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol
Molecular Weight
448.320
Molecular Weight
448.6 g/mol
Molecular Formula
C27H44O5
Molecular Formula
C27H44O5
Molecular Formula
C27H44O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.803
Quantitative Estimate Of Drug Likeness（Qed）
0.524