Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 5Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12603
- Core Entity Id
- 17178
- Source Entity Count
- 1
- Preferred Name
- Trochol
- Name En
- Pubchem Id
- 72326
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C(=C([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
- FVWJYYTZTCVBKE-ROUWMTJPSA-N
- Inchi
- InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO
- Cas Id
- 473-98-3
- Ob Score
- 15.4800
- Mol Logp
- 6.9972
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4520
- Polar Surface Area
- 40.0000
- Molecular Volume
- 347.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trochol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Betulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Betulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Betulin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Betulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trochol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trochol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trochol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trochol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
落萼叶下珠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO E YE XIA ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flexuose Leafflower*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-betulin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-betulin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3.beta.)-Lup-20(29)-ene-3,28-diol
Role
alias
Source
TCMBank
Preferred
No
Name
18211-63-7
Role
alias
Source
TCMBank
Preferred
No
Name
473-98-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-98-3
Role
alias
Source
TCMBank
Preferred
No
Name
473-98-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-7983
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000091
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-62999
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002710
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402304
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz473-98-3
Role
alias
Source
TCMBank
Preferred
No
Name
B9757_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001165
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001059
Role
alias
Source
TCMBank
Preferred
No
Name
Betuline
Role
alias
Source
TCMBank
Preferred
No
Name
Betuline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Betuline
Role
alias
Source
HERB_v2
Preferred
No
Name
Betulinic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Betulinic alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Betulinic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Betulinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Betulinol
Role
alias
Source
TCMBank
Preferred
No
Name
Betulinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Betulol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Betulol
Role
alias
Source
HERB_v2
Preferred
No
Name
C08618
Role
alias
Source
TCMBank
Preferred
No
Name
C08631
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-475-5
Role
alias
Source
TCMBank
Preferred
No
Name
FVWJYYTZTCVBKE-MAIYTPNSSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Lup-20(29)-ene-3,28-diol, (3beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Lup-20(29)-ene-3b,28-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-ene-3b,28-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lup-20(29)-ene-3beta,28-diol
Role
alias
Source
TCMBank
Preferred
No
Name
Lup-20(29)-ene-3beta,28-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-ene-3beta,28-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Lup-20(30)-ene-3beta,28-diol
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001726
Role
alias
Source
TCMBank
Preferred
No
Name
Messagenin
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 4644
Role
alias
Source
TCMBank
Preferred
No
Name
NSC692218
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000990
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9888462
Role
alias
Source
TCMBank
Preferred
No
Name
ST5411404
Role
alias
Source
TCMBank
Preferred
No
Name
Trochol
Role
alias
Source
TCMBank
Preferred
No
Name
Trochol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trochol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03978650
Role
alias
Source
TCMBank
Preferred
No
Name
betulin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Betulin落萼叶下珠LUO E YE XIA ZHUFlexuose Leafflower*(+)-betulin(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol(3.beta.)-Lup-20(29)-ene-3,28-diol18211-63-7473-98-3AC-7983ACon1_000091AI3-62999AIDS002710AKOS025402304Ambotz473-98-3B9757_SIGMABPBio1_001165BSPBio_001059BetulineBetulinic alcoholBetulinolBetulolC08618C08631EINECS 207-475-5FVWJYYTZTCVBKE-MAIYTPNSSA-NLup-20(29)-ene-3,28-diol, (3beta)-Lup-20(29)-ene-3b,28-diolLup-20(29)-ene-3beta,28-diolLup-20(30)-ene-3beta,28-diolMEGxp0_001726MessageninNSC 4644NSC692218Prestwick3_000990SCHEMBL9888462ST5411404ZINC03978650
Cross References
Trusted external identifiers retained for this final record.
Cas
18211-63-7473-98-3
Hit
C1179
Herb
HBIN018374HBIN047242
Npass
NPC178383NPC95615
Tcmid
2331
Tcmsp
MOL001551
Sym Map
SMIT01296SMIT03946
Tcm Id
12507125081391413915139161391715333154341543515568159551595617882178831900219003190041900524499245006230
Pub Chem
72326
Tcmbank
TCMBANKIN008622TCMBANKIN053960TCMBANKIN058706
Etcm Ingredient
BetulinTrochol
Itcmdb Generated
ITX-INGREDIENT-1BD4E5B9A179ITX-INGREDIENT-4E12DFA3867FITX-INGREDIENT-A6E747A06340ITX-INGREDIENT-C5AC7C8A44B4ITX-INGREDIENT-E134A5092486
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
Mol Wt
442.7280000000003
Cas Id
473-98-3
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C(=C([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]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C(=C([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]CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
37 Flag
37
C Count
30
Mol Log P
6.997200000000009
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
FVWJYYTZTCVBKE-ROUWMTJPSA-N
Ob Score
15.4799659115.47996615.48
Suppress
0
Tcm Name
女贞子落萼叶下珠
Tcm Name2
LUO E YE XIA ZHU
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/betulin.mol2/TCM_database/2003_3d_all/886.mol2
Reference
2, 5, 6, 658, 660, 3806, 4084, 4099, 4783, 4799, 4908, 4986
Num Hdonors
2
Tcm Name En
Flexuose Leafflower*Ligustrum lucidum
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
2
Drug Likeness
0.452
Num Hacceptors
2
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO
Molecule Weight
442.723442.8
Num H Acceptors
2
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
Herb Alias Names
473-98-3BetulinolBetulineTrocholBetulolBetulinic alcoholLup-20(29)-ene-3beta,28-diol(+)-betulinLup-20(29)-ene-3b,28-diol
Molecular Weight
442.380
Molecular Volume
347
Molecular Weight
442.7g/mol 443
Molecule Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.8230.934
Quantitative Estimate Of Drug Likeness（Qed）
0.452