Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13089
- Core Entity Id
- 17719
- Source Entity Count
- 1
- Preferred Name
- Bryonolol
- Name En
- Pubchem Id
- 15756408
- Smiles Canonical
- C1([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@]([C@]([H])(C([H])([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[ H])[C@]34C([H])([H])[H])=C4C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- ZTFHGNGMNAIRAI-QWNCWLTKSA-N
- Inchi
- InChI=1S/C30H50O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h22-24,31-32H,8-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)CO
- Cas Id
- 39765-50-9
- Ob Score
- Mol Logp
- 7.2854
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4190
- Polar Surface Area
- 40.0000
- Molecular Volume
- 349.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bryonolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bryonolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bryonolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bryonolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
葫芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Calabash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aR,6bS,8aS,11R,12aR,12bS,14bS)-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aR,6bS,8aS,11R,12aR,12bS,14bS)-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
39765-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
39765-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761434
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761434
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484238
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484238
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7057
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7057
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
葫芦Calabash(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol(3S,4aR,6bS,8aS,11R,12aR,12bS,14bS)-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol39765-50-9AKOS040761434CHEMBL484238FS-70574.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
39765-50-9
Herb
HBIN018936
Tcm Id
6086
Pub Chem
15756408
Tcmbank
TCMBANKIN045360
Etcm Ingredient
bryonolol
Itcmdb Generated
ITX-INGREDIENT-E9C8CB768F8B
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
In Ch I
InChI=1S/C30H50O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h22-24,31-32H,8-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1
Mol Wt
442.7280000000002
Cas Id
39765-50-9
Smiles
C1([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@]([C@]([H])(C([H])([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[
H])[C@]34C([H])([H])[H])=C4C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
37 Flag
37
C Count
30
Mol Log P
7.285400000000011
N Count
0
O Count
2
P Count
0
S Count
0
In Ch Ikey
ZTFHGNGMNAIRAI-QWNCWLTKSA-N
Tcm Name
葫芦
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/葫芦/structure/bryonolol.mol2
Num Hdonors
2
Tcm Name En
Calabash
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
2
Drug Likeness
0.419
Num Hacceptors
2
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)CO
Num H Acceptors
2
Canonical Smiles
CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C
Herb Alias Names
39765-50-9(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-olCHEMBL484238AKOS040761434FS-7057(3S,4aR,6bS,8aS,11R,12aR,12bS,14bS)-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
Molecular Weight
442.380
Molecular Volume
349
Molecular Weight
443
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.644
Quantitative Estimate Of Drug Likeness（Qed）
0.419