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
- 38894
- Core Entity Id
- 68574
- Source Entity Count
- 1
- Preferred Name
- 16-desoxybarringtogenol c
- Name En
- Pubchem Id
- 21594218
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)CO)C)C)(C)C)O)C)C
- Molecular Formula
- C30H50O4
- Molecular Weight
- 474.7260
- Inchikey
- BIYKZVKORGTONM-GSNFRQHWSA-N
- Inchi
- InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.0829
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-Desoxybarringtogenol C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-Desoxybarringtogenol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-desoxybarringtogenol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16-desoxybarringtogenol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
日本七叶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN QI YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Buckeye
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
日本七叶树RI BEN QI YE SHUJapanese Buckeye(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001853
Npass
NPC227566
Tcmid
308785270
Pub Chem
21594218
Tcmbank
TCMBANKIN013380
Etcm Ingredient
16-Desoxybarringtogenol C
Itcmdb Generated
ITX-INGREDIENT-1018C4AD9EACITX-INGREDIENT-A6F29E47773C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1
Mol Wt
474.7260000000002
Mol Log P
5.082900000000007
In Ch Ikey
BIYKZVKORGTONM-GSNFRQHWSA-N
Tcm Name
日本七叶树
Tcm Name2
RI BEN QI YE SHU
Mol2 Path
/TCM_database/2007_3d_all/05271.mol2
Reference
6
Num Hdonors
4
Tcm Name En
Japanese Buckeye
Drug Likeness
0.399
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)C)C)(C)C)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)CO)C)C)(C)C)O)C)C
Herb Alias Names
(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
Molecular Weight
474.370
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.399