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: 12Ingredient: 1Reference: 2Target: 11Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18561
- Core Entity Id
- 23808
- Source Entity Count
- 1
- Preferred Name
- Erythrodiol
- Name En
- Pubchem Id
- 101761
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])C([H])([H])C3([H])[H])[C@ @]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- PSZDOEIIIJFCFE-OSQDELBUSA-N
- Inchi
- InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/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]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
- Cas Id
- Ob Score
- 17.5251
- Mol Logp
- 7.1413
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4240
- Polar Surface Area
- 40.0000
- Molecular Volume
- 355.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erythrodiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erythrodiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Erythrodiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythrodiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
erythrodiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海桐皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Erythrina variegate
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3beta)-Olean-12-ene-3,28-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta)-Olean-12-ene-3,28-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3beta)-Olean-12-ene-3,28-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
09258_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
3VWF903FSS
Role
alias
Source
itcmdb_public
Preferred
No
Name
3VWF903FSS
Role
alias
Source
HERB_v2
Preferred
No
Name
3b-Erythrodiol
Role
alias
Source
HERB_v2
Preferred
No
Name
3b-Erythrodiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Erythrodiol
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Erythrodiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-48-2
Role
alias
Source
TCMBank
Preferred
No
Name
545-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
A830234
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948355
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67939
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67939
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-890-4
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-ene-3beta,28-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-3beta,28-diol
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-ene-3beta,28-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3VWF903FSS
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3VWF903FSS
Role
alias
Source
HERB_v2
Preferred
No
Name
erythro-diol
Role
alias
Source
TCMBank
Preferred
No
Name
oleanolic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
oleanolic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海桐皮Erythrina variegate(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol(3beta)-Olean-12-ene-3,28-diol(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol09258_FLUKA3VWF903FSS3b-Erythrodiol3beta-Erythrodiol545-48-2A830234AKOS032948355CHEBI:67939EINECS 208-890-4Olean-12-ene-3beta,28-diolUNII-3VWF903FSSerythro-diololeanolic alcohol15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
545-48-2
Herb
HBIN025716
Npass
NPC101475
Tcmid
342397337
Tcmsp
MOL006091
Sym Map
SMIT01403SMIT07767
Tcm Id
1056110562105631056415698166751814822569
Pub Chem
101761
Tcmbank
TCMBANKIN036800
Etcm Ingredient
Erythrodiol
Itcmdb Generated
ITX-INGREDIENT-B97D4F2C5610
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
In Ch I
InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
Mol Wt
442.7280000000003
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])C([H])([H])C3([H])[H])[C@
@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
37 Flag
37
C Count
30
Mol Log P
7.14130000000001
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PSZDOEIIIJFCFE-OSQDELBUSA-N
Ob Score
17.52507963
Suppress
1
Tcm Name
海桐皮
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/海桐皮/structure/erythrodiol.mol2
Num Hdonors
2
Tcm Name En
Erythrina variegate
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Num H Donors
2
Drug Likeness
0.424
Num Hacceptors
2
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
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(CC5)(C)C)CO)C)C)(C)C)O
Molecule Weight
442.8
Num H Acceptors
2
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
Herb Alias Names
545-48-23beta-ErythrodiolOlean-12-ene-3beta,28-diol3b-Erythrodiololeanolic alcoholUNII-3VWF903FSS3VWF903FSS(3beta)-Olean-12-ene-3,28-diolCHEBI:67939
Molecular Weight
442.380
Molecular Volume
355
Molecular Weight
443
Molecule Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
1
Link Ingredient Id
1403.0
Num Rotatable Bonds
1
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.686
Quantitative Estimate Of Drug Likeness（Qed）
0.424